7-Amino-3-methyl-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid

HCID 1883CAS 26395-99-3

Substructure search Find similar structures

Basic information

Standard SMILES: CC1=C(C(=O)O)N2C(=O)C(N)C2SC1
InChIKey: NVIAYEIXYQCDAN-UHFFFAOYSA-N
Molecular formula: C8H10N2O3S
Average molar mass: 214.24 g/mol
Monoisotopic mass: 214.04121336

Names & identifiers

Preferred name: 7-Amino-3-methyl-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid
IUPAC: 7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
English name: 7-Amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular formula: C8H10N2O3S
Molecular weight: 214.24

Names & synonyms

26395-99-37-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acidDTXSID308602757-AMINO-3-METHYL-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACIDRefChem:1074349DTXCID30204079247-654-57-Amino-3-methyl-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acidMFCD000514895-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-methyl-8-oxo-7 adcaCefalexine EP IMpurity B

Show more names

7-ADCA7-Aminodesacetoxycephalosporanic acid7-ADCA 98.5+%Cefadroxil Impurity 2Dembrexine Impurity 6Cefotaxime Sodium Impurity 12Cefadroxil Impurity B(EP)，7-ADCA7-Aminodesacetoxycephalospranic Acid7-AMINODESACETOXYCEPHALOSPORANIC ACID, 98( 7-AMINO DESACETOXY CEPALOSPHORANIC ACID

Cefuroxime Axetil Impurity 8SCHEMBL106017CHEMBL1161451127431-38-3EBC-14778MFCD09750368s5021STK177282

Database identifiers

CAS: 26395-99-3
PubChem CID: 1883
DTXSID: DTXSID30860275
ChEMBL: CHEMBL1161451
EC Number: 247-654-5
Nikkaji: J248.922H

Properties

Computed structural properties

XLogP: -3.1
Topological polar surface area: 109 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 352

Physicochemical properties

Melting point: 185 °C · >185°C (dec._)
Boiling point: 517.6 · 517.6±50.0 °C(Predicted)
Density: 1.59 · 1.59±0.1 g/cm3(Predicted)
storage temp.: -20 °C · -20°C Freezer
solubility: Aqueous Base (Slightly), DMSO (Very Slightly, Heated)
pka: 3.04 · 3.04±0.50(Predicted)
form: Solid
color: White to Pale Beige
InChI: InChI=1S/C8H10N2O3S/c1-3-2-14-7-4(9)6(11)10(7)5(3)8(12)13/h4,7H,2,9H2,1H3,(H,12,13)
InChIKey: NVIAYEIXYQCDAN-UHFFFAOYSA-N
SMILES: N12C(C(N)C1=O)SCC(C)=C2C(O)=O
FDA UNII: 3 MSM8TN · ANM3MSM8TN
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
Hazard Codes: Xn
Risk Statements: 42 · 42/43
Safety Statements: 36 · 36