Ibuprofen
CAS Number: 15687-27-1
Molecular Mass: 206.28 g/mol
Formula: C13H18O2
Smiles: CC(C)Cc1ccc(C(C)C(=O)O)cc1
Synonymes:
Ibuprofen, 58560-75-1, IBUPROFEN, (+-)-, RefChem:6648, ibuprofen, 15687-27-1, 2-(4-Isobutylphenyl)propanoic acid, Motrin, Brufen, Advil, Nurofen, 2-[4-(2-methylpropyl)phenyl]propanoic acid, Buburone, Medipren, Dolgit, Liptan, Nuprin, Butylenin, Ibuprocin, Anflagen, Lamidon, Andran, Ebufac, Brufanic, Ibumetin, Ibuprohm, Mynosedin, Nobfelon, Roidenin, Apsifen, Bluton, Burana, Epobron, Haltran, Nobfen, Nobgen, Pantrop, Rebugen, Trendar, Adran, PediaProfen, Rufen, Ibu-slo, Napacetin, Brufort, Ibufen, Ibuprin, Inabrin, Paxofen, Profen, Suspren, Tabalon, (RS)-Ibuprofen, Midol, Anco, Urem, Cap-Profen, Tab-Profen, (+/-)-Ibuprofen, Ibu-Tab, p-Isobutylhydratropic acid, 4-Isobutylhydratropic acid, Ibuprofeno, Ibuprofenum, Proartinal, Dibufen, Optifen, Ostofen, Panafen, Proflex, Quadrax, Uprofen, Carol, Cobo, Artril 300, Midol 200, duralbuprofen, Butacortelone, Caldolor, Ibuprofene, Amelior, Dolgin, (+-)-Ibuprofen, Brufen Retard, 4-Isobutyl-alpha-methylphenylacetic acid, ACHES-N-PAIN, alpha-(4-Isobutylphenyl)propionic acid, IP-82, Pedea, U-18,573, RD 13621, Hydratropic acid, p-isobutyl-, IB-100, (+-)-p-Isobutylhydratropic acid, p-Isobutyl-2-phenylpropionic acid, (4-Isobutylphenyl)-alpha-methylacetic acid, rac Ibuprofen, (+-)-2-(p-Isobutylphenyl)propionic acid, Racemic ibuprofen, 2-(p-Isobutylphenyl)propionic acid, alpha-p-Isobutylphenylpropionic acid, Benzeneacetic acid, .alpha.-methyl-4-(2-methylpropyl)-, alpha-(p-isobutylphenyl)propionic acid, alpha-Methyl-4-(2-methylpropyl)benzeneacetic acid, Ibren, Benzeneacetic acid, alpha-methyl-4-(2-methylpropyl)-, (+-)-alpha-Methyl-4-(2-methylpropyl)benzeneacetic acid, Novoprofen, Amersol, Dolocyl, Lidifen, MFCD00010393, Unipron, Rafen, WK2XYI10QM, Ibu, CHEMBL521, Ifen, U-18573, 2-(4-Isobutyl-phenyl)-propionic acid, NSC-256857, alpha-Methyl-4-(isobutyl)phenylacetic acid, 2-(4-ISOBUTYLPHENYL)PROPIONIC ACID, MLS000069733, CHEBI:5855, Balkaprofen, Betaprofen, Daiprophen, Jenaprofen, Antagil, Antalfene, Antarene, Antiflam, Artofen, Bruflam, Bufigen, Bukrefen, Buracaps, Citalgan, Combiflam, Dansida, Dentigoa, Dignoflex, Dolmaral, Dolofen, Dolofort, Dologel, Dolomax, Doloren, Doltibil, Dorival, DTXSID5020732, Duobrus, Dysdolen, Easifon, Exneural, Femafen, Femapirin, Femidol, Fenspan, Fibraflex, Gelufene, Gynofug, Ibubest, Ibubeta, Ibucasen, Ibudolor, Ibuflamar, Ibugesic, Ibuhexal, Ibulagic, Ibuleve, Ibulgan, Ibumerck, Ibupirac, Junifen, Kratalgin, Librofem, Malafene, Manypren, Mensoton, Neobrufen, Nerofen, Noalgil, Nobafon, Noritis, Novadol, Novogent, Nuprilan, Opturem, Oralfene, Ostarin, Paduden, Perofen, R.D. 13621, Ranofen, Relcofen, Rhinadvil, Sadefen, Salivia, Sednafen, Seklodin, Seskafen, Siyafen, Solpaflex, Sugafen, Suprafen, Syntofene, Tatanal, Alaxan, Anafen, Artril, Brofen, Bufeno, Bupron, Dolibu, Dolven, Duafen, Emflam, Eputex, Faspic, Fenbid, Fendol, Grefen, Ibudol, Ibufug, Ibugel, Ibugen, Ibular, Ibulav, Ibumed, Ibusal, Inflam, Isodol, Lopane, Melfen, Moment, Narfen, Ozonol, Provon, Stelar, Tempil, Bloom, Cesra, Cunil, Dalsy, Ergix, Gofen, Ipren, Irfen, Kesan, Rofen, Rufin, Rupan, Tofen, Tonal, Upfen, Zafen, Zofen, Drin, Ibol, M01AE01, Pediatric Advil, Apo-Ibuprofen, Neo-Helvagit, (+/-)-p-Isobutylhydratropic acid, Deep Relief, Ibu-slow, Novo-Profen, Neo-Mindol, Dolofen-F, Donjust B, Nagifen-D, Dura-Ibu, Children's Advil, Motrin IB, Togal N, Children's Motrin, NSC256857, s1638, Ibu-Tab 200, .alpha.-(p-isobutylphenyl)propionic acid, Children's Ibuprofen, NCGC00015529-09, Dularbuprofen, .alpha.-(4-Isobutylphenyl)propionic acid, Acide (isobutyl-4 phenyl)-2 propionique, Amibufen, Dolgirid, Femadon, Ibuprophen, Lebrufen, Seclodin, SMR000058184, Tabalon 400, Ibutid, Inoven, Junior Strength Advil, (+/-)-2-(p-isobutylphenyl)propionic acid, 4-Isobutyl-.alpha.-methylphenylacetic acid, Brufen 400, Emflam-200, Kontagripp Mono, DOLO PUREN, Junior Strength Motrin, Novo Dioxadol, Schmerz-Dolgit, Ibu-Attritin, Act-3, Ak+C2278tren, Dolo-Dolgit, Hemagene Tailleur, Advil Liqui-Gels, Adex 200, Junior Strength Ibuprofen, Advil, Children's, Am-Fam 400, Codral Period Pain, Children's Elixsure, (+-)-Ibuprophen, DTXCID90732, .alpha.-Methyl-4-(2-methylpropyl)benzeneacetic acid, Midol IB Cramp Relief, Alivium, Advil migraine, Bayer Select Pain Relief, Ibuprofene [INN-French], Ibuprofenum [INN-Latin], Perrigo ibuprofen, Ibuprofeno [INN-Spanish], MOTRIN MIGRAINE PAIN, Motrin IB Gelcaps, rac Ibuprofen (1.0 mg/mL in Methanol), UCB 79171, alpha-(4-Isobutylphenyl)propionate, CAS-15687-27-1, Motrin (TN), CCRIS 3223, Advil (TN), CHILDREN'S ADVIL-FLAVORED, HSDB 3099, Children's Elixsure IB, SR-01000000214, EINECS 239-784-6, UNII-WK2XYI10QM, Advil Migraine Liqui-Gels, U 18573, NSC 256857, BRN 2049713, Ibupril, Ibuprox, Aktren, Ibux, Apsifen, , CDT-ibuprofen, Codafen, , Lidifen, , Lobufen, , Nurofen Meltlets, Nurofen, , Ibuprofen RS, Brufen, , Ebufac, , Ibuprofen CRS, Motrin, , (y)-Ibuprofen, Midol Liquid Gels, (+) ibuprofen, Femafen, Proflex, , Ibuprofen (Advil), Acide (isobutyl-4-phenyl)-2 propionique [French], (?)-Ibuprofen, Ibuprofen [USAN], Ibuprofen (Standard), p-Isobutylhydratropate, Ibuprofen [USAN:USP:INN:BAN:JAN], Combunox (Salt/Mix), (A+/-)-Ibuprofen, Spectrum_000849, Acide (isobutyl-4-phenyl)-2 propionique, IBUPROFEN [INN], IBUPROFEN [JAN], Opera_ID_554, IBUPROFEN [MI], IBUPROFEN [HSDB], Spectrum2_000129, Spectrum3_000465, Spectrum4_000015, Spectrum5_000862, IBUPROFEN [VANDF], (+/-)-2-(4-Isobutylphenyl)Propanoic Acid, WLN: QVY&R DIY, CBMicro_005634, Epitope ID:139973, IBUPROFEN [MART.], p-isobutyl-hydratropic acid, EC 239-784-6, I 4883, Cambridge id 5152402, IBUPROFEN [USP-RS], IBUPROFEN [WHO-DD], IBUPROFEN [WHO-IP], SCHEMBL3001, Isobutylpropanoicphenolic acid, Lopac0_000691, BSPBio_002170, IBUPROFEN [EMA EPAR], KBioGR_000389, KBioSS_001329, MLS001146965, p-Isobutyl-2-phenylpropionate, BIDD:GT0050, DivK1c_000887, SPECTRUM1500347, Ibuprofen - Bio-X trade mark, Ibuprofen, >=98% (GC), SPBio_000178, Ibuprofen (JP18/USP/INN), Ibuprofen, 1mg/ml in Methanol, alpha-p-Isobutylphenylpropionate, GTPL2713, Motrin IB Gelcaps (Salt/Mix), IBUPROFEN [ORANGE BOOK], 2-p-isobutylphenylpropionic acid, IBUPROFEN [EP MONOGRAPH], IBUPROFEN [USP IMPURITY], HEFNNWSXXWATRW-UHFFFAOYSA-, HMS502M09, KBio1_000887, KBio2_001329, KBio2_003897, KBio2_006465, KBio3_001390, Advil Cold & Sinus (Salt/Mix), IBUPROFEN [USP MONOGRAPH], MSK7157, Ibuprofen 1.0 mg/ml in Methanol, NINDS_000887, Sine-Aid IB Caplets (Salt/Mix), Benzeneacetic acid, alpha-methyl-4-(2-methylpropyl), (+-)-, GLXC-07775, HMS1920F15, HMS2089P05, HMS2091N03, HMS2230N04, HMS3259G05, HMS3262K03, HMS3372M09, HMS3649M11, HMS3651A15, HMS3884I04, HMS5079J04, HMS5087B05, Pharmakon1600-01500347, COMBUNOX COMPONENT IBUPROFEN, IBUPROFENUM [WHO-IP LATIN], ALBB-025647, EDC64344, REPREXAIN COMPONENT IBUPROFEN, ZAG-1701, ( inverted question mark)-Ibuprofen, (.+-.)-p-Isobutylhydratropic acid, Children's Elixsure IB (Salt/Mix), Tox21_110170, Tox21_201384, Tox21_302829, Tox21_500691, 1189866-35-0 (unlabeled), 2-(4'-isobutylphenyl)propionic acid, 2-(4-isobutylphenyl) propanoic acid, 2-(4-isobutylphenyl) propionic acid, 2-(4-isobutylphenyl)-propionic acid, BBL010660, BDBM50009859, CCG-38947, COMBOGESIC COMPONENT IBUPROFEN, EBC-03688, HY-78131R, MSK7157-100M, NSC757073, SBB064160, STK177358, VICOPROFEN COMPONENT IBUPROFEN, (.+/-.)-p-Isobutylhydratropic acid, 2-(4-isobutylphenyl)-propionoic acid, Ibuprofen for peak identification CRS, 2-(4'-isobutylphenyl)-propionic acid, AKOS003237488, AKOS016340658, MSK7157-1000M, Propanoic acid, 2-(4-isobutylphenyl), rac Ibuprofen (1 mg/mL in Methanol), Tox21_110170_1, CS-1931, DB01050, FI15848, KS-5029, LP00691, NC00458, NSC-757073, SB19113, SDCCGSBI-0050669.P005, SINE-AID IB COMPONENT IBUPROFEN, ST-1482, alpha-(4-isobutylphenyl)-propionic acid, alpha-(p-isobutylphenyl)-propionic acid, IDI1_000887, 2-(4-Isobutylphenyl)propionic Acid-d3, , NCGC00015529-04, NCGC00015529-05, NCGC00015529-06, NCGC00015529-07, NCGC00015529-08, NCGC00015529-10, NCGC00015529-12, NCGC00015529-13, NCGC00015529-14, NCGC00015529-15, NCGC00015529-18, NCGC00015529-32, NCGC00089819-02, NCGC00089819-03, NCGC00089819-04, NCGC00089819-05, NCGC00089819-06, NCGC00089819-07, NCGC00256416-01, NCGC00258935-01, NCGC00261376-01, (RS)-2-(4-isobutylphenyl)propanoic acid, AC-11312, BI166241, HY-78131, NCI60_002065, ST024750, Ibuprofen Solution in Methanol, 100ug/mL, Ibuprofen, Vetec(TM) reagent grade, 97%, SBI-0050669.P004, .alpha.-2-(p-Isobutylphenyl)propionic acid, DB-043333, DB-071312, Ibuprofen Solution in Methanol, 1000ug/mL, Ibuprofen, meets USP testing specifications, (.+-.)-2-(p-Isobutylphenyl)propionic acid, 4-Isobutylphenyl)-.alpha.-methylacetic acid, EU-0100691, I0415, NS00000214, SW203738-2, (.+/-.)-2-(p-Isobutylphenyl)propionic acid, ADVIL ALLERGY SINUS COMPONENT IBUPROFEN, Ibuprofen, VETRANAL(TM), analytical standard, (r/s)-alpha-methyl-4-isobutylphenylacetic acid, C01588, D00126, EN300-120638, AB00052020-16, AB00052020-17, AB00052020_18, AB00052020_19, CHILDREN'S ADVIL COLD COMPONENT IBUPROFEN, (RS)-2-(4-(2-Methylpropyl)phenyl)propanoic acid, ADVIL CONGESTION RELIEF COMPONENT IBUPROFEN, CHILDREN'S MOTRIN COLD COMPONENT IBUPROFEN, F078863, Q186969, SR-01000000214-2, SR-01000000214-4, BRD-A17655518-001-02-0, BRD-A17655518-001-12-9, BRD-A17655518-001-23-6, BRD-A17655518-001-24-4, SR-01000000214-13, F2173-0233, Ibuprofen, British Pharmacopoeia (BP) Reference Standard, Z1695709473, (+/-)-alpha-methyl-4-(2-methylpropyl)benzeneacetic acid, Ibuprofen, European Pharmacopoeia (EP) Reference Standard, Benzeneacetic acid, a-methyl-4-(2-methylpropyl)-, (+/-)-, Benzeneacetic acid, a-methyl-4-(2-methylpropyl)-, (A+/-)-, Ibuprofen, United States Pharmacopeia (USP) Reference Standard, Benzeneacetic acid, .alpha.-methyl-4-(2-methylpropyl), (.+/-.)-, BENZENEACETIC ACID, .ALPHA.-METHYL-4-(2-METHYLPROPYL), (+/-)-, Ibuprofen, Pharmaceutical Secondary Standard, Certified Reference Material, Ibuprofen for peak identification, European Pharmacopoeia (EP) Reference Standard, 2-(4-Isobutylphenyl)-propionic acid , alpha-Methyl-4-(2-methylpropyl)benzeneacetic acid , p-Isobutylhydratropic acid, 2-(4-Isobutylphenyl)-propionic acid, alpha-Methyl-4-(2-methylpropyl)benzeneacetic acid, p-Isobutylhydratropic acid, InChI=1/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)
Bioactivity: -
Solubility in Different Solvents
| Solvent | Temperature [K] | Crystal form | Solubility [mg/mL] | Reference |
|---|---|---|---|---|
| 1-Butanol | 283.97 | - | 368.1 | [390] |
| 1-Butanol | 288.25 | - | 419.0 | [390] |
| 1-Butanol | 293.77 | - | 532.4 | [390] |
| 1-Butanol | 298.73 | - | 651.1 | [390] |
| 1-Butanol | 303.43 | - | 805.4 | [390] |
| 1-Butanol | 308.67 | - | 1004.1 | [390] |
| 1-Butanol | 313.47 | - | 1247.0 | [390] |
| 1-Butanol | 318.23 | - | 1563.9 | [390] |
| 1-Pentanol | 283.13 | - | 296.6 | [390] |
| 1-Pentanol | 288.05 | - | 359.1 | [390] |
| 1-Pentanol | 293.37 | - | 447.7 | [390] |
| 1-Pentanol | 298.03 | - | 541.3 | [390] |
| 1-Pentanol | 303.13 | - | 676.2 | [390] |
| 1-Pentanol | 307.91 | - | 846.3 | [390] |
| 1-Pentanol | 312.57 | - | 1043.5 | [390] |
| 1-Pentanol | 318.15 | - | 1357.7 | [390] |
| 1-Propanol | 284.17 | - | 408.3 | [390] |
| 1-Propanol | 288.63 | - | 497.5 | [390] |
| 1-Propanol | 293.35 | - | 594.8 | [390] |
| 1-Propanol | 303.41 | - | 902.2 | [390] |
| 1-Propanol | 307.89 | - | 1102.9 | [390] |
| 1-Propanol | 313.01 | - | 1383.7 | [390] |
| 1-Propanol | 318.27 | - | 1786.1 | [390] |
| Acetone | 283.57 | - | 477.7 | [390] |
| Acetone | 288.49 | - | 572.4 | [390] |
| Acetone | 293.37 | - | 699.9 | [390] |
| Acetone | 297.87 | - | 847.0 | [390] |
| Acetone | 303.25 | - | 1039.8 | [390] |
| Acetone | 308.07 | - | 1242.1 | [390] |
| Acetone | 312.65 | - | 1479.2 | [390] |
| Acetone | 317.99 | - | 1842.7 | [390] |
| Ethanol | 285.05 | - | 501.2 | [390] |
| Ethanol | 288.65 | - | 600.1 | [390] |
| Ethanol | 293.33 | - | 708.1 | [390] |
| Ethanol | 298.47 | - | 867.1 | [390] |
| Ethanol | 303.39 | - | 1055.2 | [390] |
| Ethanol | 307.87 | - | 1284.9 | [390] |
| Ethanol | 312.93 | - | 1596.0 | [390] |
| Ethanol | 317.95 | - | 1982.2 | [390] |
| Ethyl acetate | 283.17 | - | 310.1 | [390] |
| Ethyl acetate | 288.47 | - | 399.4 | [390] |
| Ethyl acetate | 293.57 | - | 505.6 | [390] |
| Ethyl acetate | 297.69 | - | 609.7 | [390] |
| Ethyl acetate | 302.75 | - | 774.6 | [390] |
| Ethyl acetate | 307.83 | - | 970.0 | [390] |
| Ethyl acetate | 313.07 | - | 1236.8 | [390] |
| Ethyl acetate | 318.45 | - | 1591.3 | [390] |
| Isoamyl Alcohol | 283.57 | - | 261.8 | [390] |
| Isoamyl Alcohol | 288.61 | - | 330.1 | [390] |
| Isoamyl Alcohol | 293.71 | - | 421.0 | [390] |
| Isoamyl Alcohol | 297.95 | - | 504.6 | [390] |
| Isoamyl Alcohol | 303.13 | - | 633.8 | [390] |
| Isoamyl Alcohol | 308.17 | - | 795.6 | [390] |
| Isoamyl Alcohol | 313.31 | - | 1010.5 | [390] |
| Isoamyl Alcohol | 318.83 | - | 1320.1 | [390] |
| Isobutanol | 282.89 | - | 271.5 | [390] |
| Isobutanol | 288.09 | - | 347.9 | [390] |
| Isobutanol | 293.07 | - | 444.2 | [390] |
| Isobutanol | 298.07 | - | 562.9 | [390] |
| Isobutanol | 303.23 | - | 701.6 | [390] |
| Isobutanol | 308.17 | - | 906.0 | [390] |
| Isobutanol | 313.55 | - | 1168.9 | [390] |
| Isobutanol | 317.85 | - | 1468.2 | [390] |
| Isopropanol | 282.97 | - | 397.8 | [390] |
| Isopropanol | 288.07 | - | 489.1 | [390] |
| Isopropanol | 293.43 | - | 622.5 | [390] |
| Isopropanol | 298.21 | - | 764.7 | [390] |
| Isopropanol | 303.57 | - | 958.5 | [390] |
| Isopropanol | 307.57 | - | 1165.0 | [390] |
| Isopropanol | 312.75 | - | 1423.5 | [390] |
| Isopropanol | 318.17 | - | 1785.2 | [390] |
Molecule 3D descriptors
| Descriptor | Value |
|---|---|
| PMI1 | 315.7250 |
| PMI2 | 2117.0767 |
| PMI3 | 2172.3059 |
| NPR1 | 0.1453 |
| NPR2 | 0.9746 |
| RadiusOfGyration | 3.3410 |
| InertialShapeFactor | 0.0031 |
| Eccentricity | 0.9894 |
| Asphericity | 0.6314 |
| SpherocityIndex | 0.2565 |
| PBF | 0.9252 |