7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

• ChemBase ID: 14518
• Molecular Formular: C8H10N2O3S
• Molecular Mass: 214.2416
• Monoisotopic Mass: 214.04121319
• SMILES: N12C(C(C2=O)N)SCC(=C1C(=O)O)C
• Canonical SMILES: O=C1C(N)C2N1C(=C(CS2)C)C(=O)O
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• IUPAC Traditional name: 7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• Synonyms: 7-Amino-3-methyl-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid; 7-Amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid; 7-ADCA; 7-Aminodesacetoxycephalosporanic acid; 7-氨基去乙酰氧基头孢烷酸

Database IDs

• CAS Number: 22252-43-3; 26395-99-3
• EC Number: 247-654-5
• MDL Number: MFCD00051489; MFCD00151456
• Beilstein Number: 5273616
• PubChem SID: 160977825
• PubChem CID: 1883

CALCULATED PROPERTIES

• Acid pKa: 3.6105866
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9694972
• LogD (pH = 7.4): -3.2448876
• Log P: -2.9756842
• Molar Refractivity: 51.8122 cm^3
• Polarizability: 20.182032 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 234°C dec.

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false; 否

Product Information

• Purity: 95+%; 98%