Dimethyl fumarate
CAS Number: 624-49-7
Molecular Mass: 144.12 g/mol
Formula: C6H8O4
Smiles: COC(=O)/C=C/C(=O)OC
Synonymes:
Dimethyl fumarate, 624-49-7, Tecfidera, Fumaric acid dimethyl ester, Dimethylfumarate, Fumaderm, Fumaric acid, dimethyl ester, BG-12, Boletic acid dimethyl ester, BG 12 compound, Panaclar, Dimethyl trans-ethylenedicarboxylate, BG-00012, dimethyl (2E)-but-2-enedioate, trans-Butenedioic acid dimethyl ester, Allomaleic acid dimethyl ester, BG00012, FAG-201, trans-1,2-Ethylenedicarboxylic acid dimethyl ester, 2-Butenedioic acid (E)-, dimethyl ester, BG 00012, AZL-O-211089, NSC-25942, NSC-167432, AZL O 211089, Dimethylester kyseliny fumarove, FAG201, (E)-but-2-enedioic acid dimethyl ester, FAG 201, dimethyl-fumarate, BG 12, FP187, 2-Butenedioic acid (2E)-, dimethyl ester, LAS41008, FP-187, LAS-41008, TL 353, AZL-0211089, FO2303MNI2, 1,2-bis(methoxycarbonyl)-trans-ethylene, CHEBI:76004, Ethylene, 1,2-bis(methoxycarbonyl)-, trans-, 1,4-dimethyl (2E)-but-2-enedioate, 2-BUTENEDIOIC ACID, DIMETHYL ESTER, (E)-, 2-butenedioic acid, (2E)-, dimethyl ester, DTXSID4060787, 4-02-00-02205 (Beilstein Handbook Reference), BG12 compound, Fumarate, Dimethyl, BG-12 compound, compound, BG12, 12 compound, BG, compound, BG 12, 201, FAG, Dimethyl fumarate kit, RefChem:5762, 00012, BG, Dimethyl (E)-Butenedioate, DTXCID20209679, (E)-2-Butenedioic Acid, Dimethyl Ester, 210-849-0, (E)-Dimethyl fumarate, Dimethyl (E)-but-2-enedioate, 1,4-dimethyl but-2-enedioate, Dimethyl fumar, 23055-10-9, Dimethyl fumarate [USAN], MFCD00064438, Dimethyl 2-butenedioate, (E/Z)-Dimethyl fumarate, Dimethyl (2e)-2-butenedioate, dimethyl (~{E})-but-2-enedioate, But-2-enedioic acid, dimethyl ester, s2586, AZL 0 211089, 2-Butenedioic acid, dimethyl ester, Dimethyl fumarate (USAN), Fumaric acid-dimethyl ester, 2-Butenedioic acid (2E)-, 1,4-dimethyl ester, WLN: 1OV1U1VO1 -T, dimethyl (2E)but-2-ene-1,4-dioate, Ethylene,2-bis(methoxycarbonyl)-, trans-, BG 12 [Fumarate], BG-12 [Fumarate], EINECS 210-849-0, NSC 25942, NSC 167432, Dimethylester kyseliny fumarove [Czech], BRN 0774590, UNII-FO2303MNI2, AI3-07872, HSDB 7725, Tecfidera (TN), Dimethyl fumarate, 97%, dimethyl trans-butenedioate, Dimethyl fumarate (Standard), SCHEMBL41835, DIMETHYL FUMARATE [MI], Dimethyl fumarate (JAN/USAN), GTPL7045, orb1310560, orb3139561, DIMETHYL FUMARATE [JAN], CHEMBL2107333, DIMETHYL FUMARATE [HSDB], DIMETHYL FUMARATE [VANDF], MSK2537, HMS3264D14, HMS5081L07, HMS6019F08, Pharmakon1600-01506154, DIMETHYL FUMARATE [WHO-DD], NSC25942, BDBM50504654, EBC-06165, EBC-13767, Fumaric acid, dimethyl ester (8CI), HY-17363R, NSC167432, NSC760139, SBB008222, STK039379, Dimethyl ester(E)-2-Butenedioic acid, (E)-CH3OC(O)CH=CHC(O)OCH3, AKOS000121333, CCG-213618, CS-0909, DB08908, Dimethyl ester(2E)-2-Butenedioic acid, DIMETHYL FUMARATE [ORANGE BOOK], FD15538, NSC-760139, HY-17363, LS-13141, 2-Butenedioic acid, dimethyl ester, (2E)-, CS-0369103, F0069, ST50827963, SW219154-1, EN300-16090, D03846, EN300-305306, H11241, AB00172980_03, AB00172980_04, Dimethyl fumarate, Vetec(TM) reagent grade, 97%, F794923, Q418123, SR-01000944222, SR-01000944222-1, trans-1, 2-Ethylenedicarboxylic acid dimethyl ester, BRD-K31111078-001-01-8, BRD-K31111078-001-03-4, BRD-K31111078-001-04-2, BRD-K31111078-001-05-9, Z49500377, F0001-1675, Fumaric acid-dimethyl ester 1000 microg/mL in Acetonitrile, Dimethyl fumarate, certified reference material, TraceCERT(R), 12287-98-8, EOU
Bioactivity: -
Solubility in Different Solvents
| Solvent | Temperature [K] | Crystal form | Solubility [mg/mL] | Reference |
|---|---|---|---|---|
| 1-Propanol | 295.2 | - | 9.739 | [396] |
| 1-Propanol | 299.95 | - | 12.88 | [396] |
| 1-Propanol | 304.35 | - | 17.41 | [396] |
| 1-Propanol | 307.85 | - | 21.82 | [396] |
| 1-Propanol | 310.7 | - | 26.51 | [396] |
| 1-Propanol | 313.2 | - | 33.36 | [396] |
| 1-Propanol | 318.7 | - | 48.75 | [396] |
| 1-Propanol | 323.65 | - | 71.59 | [396] |
| 1-Propanol | 328.95 | - | 105.0 | [396] |
| 1-Propanol | 332.5 | - | 136.2 | [396] |
| 1-Propanol | 335.65 | - | 175.7 | [396] |
| 1-Propanol | 338.15 | - | 219.0 | [396] |
| 1-Propanol | 341.3 | - | 288.8 | [396] |
| Ethanol | 289.95 | - | 8.149 | [396] |
| Ethanol | 294.45 | - | 11.52 | [396] |
| Ethanol | 297.55 | - | 15.02 | [396] |
| Ethanol | 303.15 | - | 22.39 | [396] |
| Ethanol | 307.3 | - | 29.98 | [396] |
| Ethanol | 311.1 | - | 38.51 | [396] |
| Ethanol | 314.75 | - | 48.95 | [396] |
| Ethanol | 318.65 | - | 62.35 | [396] |
| Ethanol | 322.55 | - | 80.55 | [396] |
| Ethanol | 327.35 | - | 107.1 | [396] |
| Ethanol | 331.85 | - | 145.7 | [396] |
| Ethanol | 336.05 | - | 191.1 | [396] |
| Isopropanol | 295.8 | - | 10.06 | [396] |
| Isopropanol | 300.95 | - | 14.07 | [396] |
| Isopropanol | 304.35 | - | 18.23 | [396] |
| Isopropanol | 306.7 | - | 21.97 | [396] |
| Isopropanol | 309.85 | - | 27.8 | [396] |
| Isopropanol | 312.55 | - | 34.3 | [396] |
| Isopropanol | 316.85 | - | 47.07 | [396] |
| Isopropanol | 320.0 | - | 60.11 | [396] |
| Isopropanol | 322.8 | - | 75.12 | [396] |
| Isopropanol | 326.25 | - | 92.7 | [396] |
| Isopropanol | 329.75 | - | 121.2 | [396] |
| Isopropanol | 332.85 | - | 153.5 | [396] |
| Isopropanol | 335.8 | - | 198.8 | [396] |
| Methanol | 297.45 | - | 26.71 | [396] |
| Methanol | 301.0 | - | 33.74 | [396] |
| Methanol | 305.55 | - | 43.15 | [396] |
| Methanol | 309.17 | - | 53.86 | [396] |
| Methanol | 312.85 | - | 66.78 | [396] |
| Methanol | 316.45 | - | 81.93 | [396] |
| Methanol | 319.37 | - | 99.06 | [396] |
| Methanol | 322.28 | - | 118.9 | [396] |
| Methanol | 325.93 | - | 142.3 | [396] |
| Methanol | 329.15 | - | 175.9 | [396] |
| Methanol | 332.3 | - | 216.3 | [396] |
| Methanol | 337.65 | - | 296.7 | [396] |
| Propylene Glycol | 302.75 | - | 0.7381 | [396] |
| Propylene Glycol | 307.05 | - | 1.55 | [396] |
| Propylene Glycol | 310.55 | - | 2.779 | [396] |
| Propylene Glycol | 314.25 | - | 4.938 | [396] |
| Propylene Glycol | 316.75 | - | 7.093 | [396] |
| Propylene Glycol | 320.05 | - | 11.35 | [396] |
| Propylene Glycol | 323.25 | - | 17.18 | [396] |
| Propylene Glycol | 327.95 | - | 28.96 | [396] |
| Propylene Glycol | 332.15 | - | 44.86 | [396] |
| Propylene Glycol | 337.25 | - | 68.83 | [396] |
| Propylene Glycol | 342.35 | - | 101.9 | [396] |
| Propylene Glycol | 347.15 | - | 149.0 | [396] |
| Water | 300.55 | - | 0.7392 | [396] |
| Water | 302.6 | - | 0.9258 | [396] |
| Water | 309.85 | - | 1.877 | [396] |
| Water | 315.45 | - | 2.895 | [396] |
| Water | 322.4 | - | 4.535 | [396] |
| Water | 328.05 | - | 6.162 | [396] |
| Water | 333.25 | - | 7.785 | [396] |
| Water | 337.05 | - | 8.887 | [396] |
| Water | 340.65 | - | 10.34 | [396] |
| Water | 344.45 | - | 11.57 | [396] |
Molecule 3D descriptors
| Descriptor | Value |
|---|---|
| PMI1 | 101.5033 |
| PMI2 | 1024.2662 |
| PMI3 | 1119.2263 |
| NPR1 | 0.0907 |
| NPR2 | 0.9152 |
| RadiusOfGyration | 2.7908 |
| InertialShapeFactor | 0.0090 |
| Eccentricity | 0.9959 |
| Asphericity | 0.7525 |
| SpherocityIndex | 0.0474 |
| PBF | 0.2002 |