Cefradine

CAS Number: 38821-53-3

Molecular Mass: 349.4 g/mol

Formula: C₁₆H₁₉N₃O₄S

Smiles: CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1

Synonymes:

Cefradine, cephradine, 38821-53-3, Cephradin, Anspor, Sefril, Velosef, Cefradina, Eskacef, Cefradinum, SQ 11436, Cephradine anhydrous, SQ-11436, (6R,7R)-7-((R)-2-Amino-2-(1,4-cyclohexadien-1-yl)acetamido)-3-methyl-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 9YA6SX5S4D, 7-(D-2-Amino-2-(1,4-cyclohexadienyl)acetamide)desacetoxycephalosporanicacid, CHEBI:3547, (6R,7R)-7-[[(2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, DTXSID4022785, Cephradine hydrate, CEFRADINE HYDRATE, SK&F D-39304, NSC-756672, SQ-22022, DTXCID002785, (6R,7R)-7-[(2R)-2-amino-2-(cyclohexa-1,4-dien-1-yl)acetamido]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-(D-2-Amino-2-(1,4-cyclohexadien-1-yl)acetamido)-3-methyl-8-oxo-5-thia-1-azabicyclo(4.2.0)-oct-2-ene-2-caboxylic acid, SK&F-D-39304, (6R,7R)-7-{[(2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-((amino-1,4-cyclohexadien-1-ylacetyl)amino)-3-methyl-8-oxo-, (6R-(6alpha,7beta(R*)))-, (6R,7R)-7-(((2R)-2-AMINO-2-CYCLOHEXA-1,4-DIEN-1-YLACETYL)AMINO)-3-METHYL-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, Ecosporina, (6R,7R)-7-((2R)-2-amino-2-(cyclohexa-1,4-dien-1-yl)acetamido)-3-methyl-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, Dihydrate, Cephradine, 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(2-amino-2-(1,4-cyclohexadien-1-yl)acetamido)-3-methyl-8-oxo-, hydrate, D-, RefChem:575139, VELOSEF'125, VELOSEF'250, VELOSEF'500, F1BC02I72W, J01DA31, Non-Stoichiometric Hydrate Cephradine, Cephradine, Non Stoichiometric Hydrate, SQ11436, 254-137-8, Cefradin, Cefradine [INN], MFCD00865048, (6R,7R)-7-((R)-2-Amino-2-(cyclohexa-1,4-dien-1-yl)acetamido)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,7-[[(2R)-amino-1,4-cyclohexadien-1-ylacetyl]amino]-3-methyl-8-oxo-,(6R,7R)-, NCGC00183036-01, Megacef, Cefradinum [INN-Latin], Cephradine [USAN:BAN], Cefradina [INN-Spanish], (7R)-7-[[(2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, Cekodin, Velocef, Megace f, SKF D 39304, CED, Cephradine (USP), Velosef (TN), VELOSEF '125', VELOSEF '250', VELOSEF '500', Anspor (TN), CAS-38821-53-3, HSDB 3216, Cefradine (JAN/INN), EINECS 254-137-8, UNII-9YA6SX5S4D, BRN 6075388, Infexin, Cefrag, Cefradine CRS, SK-D-39304, Cephradine (Standard), CEFRADINE [JAN], CEPHRADINE [MI], CEPHRADINE [HSDB], CEFRADINE [MART.], Epitope ID:116210, CEFRADINE [WHO-DD], SCHEMBL3244, CHEMBL1604, DivK1c_000739, GTPL4830, CEFRADINE [EP MONOGRAPH], HMS502E21, HY-B1156R, KBio1_000739, NINDS_000739, SQ 22022 [DIHYDRATE], ADA97570, HY-B1156, MSK12003, Tox21_113488, BDBM50370585, EBC-14619, s4671, Cefradine for peak identification CRS, AKOS015961130, Tox21_113488_1, AA44691, AC-1409, CCG-208520, CS-4608, DB01333, NSC 756672, IDI1_000739, NCGC00183036-02, NCGC00263658-01, (6R,7R)-7-[[(2R)-2-amino-2-cyclohexa-1,4-dien-1-yl-acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7beta-[(2R)-2-(cyclohexa-1,4-dienyl)-2-phenylacetamido]-3-methyl-3,4-didehydrocepham-4-carboxylic acid, AS-75158, C2988, C06897, C74975, D00264, EN300-6479201, Q2734674, BRD-K13797099-001-01-1, Z2235811518, Cefradine, European Pharmacopoeia (EP) Reference Standard, Cefradine for peak identification, European Pharmacopoeia (EP) Reference Standard, (6R,7R)-7-((R)-2-Amino-2-(cyclohexa-1,4-dien-1-yl)acetamido)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, (6R,7R)-7-[[(2R)-2-amino-2-(1,4-cyclohexadien-1-yl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid, (6R,7R)-7-{[(2R)-2-Amino-2-(cyclohexa-1,4-dien-1-yl)acetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID, 7-((AMINO-1,4-CYCLOHEXADIEN-1-YLACETYL)AMINO)-3-METHYL-8-OXO-, (6R-(6.ALPHA.,7.BETA.(R*)))-

Bioactivity: -

Solubility in Different Solvents

Solvent	Temperature [K]	Crystal form	Solubility [mg/mL]	Reference
1-Butanol	283.15	-	1.021	[406]
1-Butanol	285.15	-	1.108	[406]
1-Butanol	288.15	-	1.285	[406]
1-Butanol	291.15	-	1.411	[406]
1-Butanol	293.15	-	1.546	[406]
1-Butanol	298.15	-	1.817	[406]
1-Butanol	303.15	-	2.145	[406]
1-Butanol	308.15	-	2.474	[406]
1-Propanol	283.15	-	0.897	[406]
1-Propanol	285.15	-	0.9329	[406]
1-Propanol	288.15	-	1.005	[406]
1-Propanol	291.15	-	1.115	[406]
1-Propanol	293.15	-	1.182	[406]
1-Propanol	298.15	-	1.483	[406]
1-Propanol	303.15	-	1.763	[406]
1-Propanol	308.15	-	2.159	[406]
Ethanol	283.15	-	1.131	[406]
Ethanol	285.15	-	1.178	[406]
Ethanol	288.15	-	1.306	[406]
Ethanol	291.15	-	1.399	[406]
Ethanol	293.15	-	1.491	[406]
Ethanol	298.15	-	1.782	[406]
Ethanol	303.15	-	2.18	[406]
Ethanol	308.15	-	2.604	[406]
Methanol	283.15	-	5.021	[406]
Methanol	285.15	-	5.31	[406]
Methanol	288.15	-	5.64	[406]
Methanol	291.15	-	6.074	[406]
Methanol	293.15	-	6.37	[406]
Methanol	298.15	-	7.252	[406]
Methanol	303.15	-	8.147	[406]
Methanol	308.15	-	9.159	[406]
Water	283.15	-	22.13	[406]
Water	288.15	-	22.31	[406]
Water	293.15	-	22.48	[406]
Water	298.15	-	22.65	[406]
Water	303.15	-	22.81	[406]
Water	308.15	-	23.2	[406]

Molecule 3D descriptors

Descriptor	Value
PMI1	1034.7888
PMI2	5140.6564
PMI3	5515.8779
NPR1	0.1876
NPR2	0.9320
RadiusOfGyration	4.0902
InertialShapeFactor	0.0009
Eccentricity	0.9822
Asphericity	0.5425
SpherocityIndex	0.1861
PBF	0.9640