(6R,7R)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

• ChemBase ID: 286993
• Molecular Formular: C9H12N2O4S
• Molecular Mass: 244.26758
• Monoisotopic Mass: 244.05177787
• SMILES: O=C(C1=C(COC)CS[C@H]2N1C(=O)[C@H]2N)O
• Canonical SMILES: COCC1=C(N2[C@H](SC1)[C@@H](C2=O)N)C(=O)O
• InChI: InChI=1S/C9H12N2O4S/c1-15-2-4-3-16-8-5(10)7(12)11(8)6(4)9(13)14/h5,8H,2-3,10H2,1H3,(H,13,14)/t5-,8-/m1/s1
• InChIKey: BDSDFCVDQUGOFB-SVGQVSJJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6R,7R)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• IUPAC Traditional name: (6R,7R)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• Synonyms: 7-AMCA

Database IDs

• CAS Number: 24701-69-7
• PubChem SID: 180672524
• PubChem CID: 9816277

CALCULATED PROPERTIES

• Acid pKa: 3.5581224
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.6080933
• LogD (pH = 7.4): -3.8839798
• Log P: -3.6131873
• Molar Refractivity: 58.3381 cm^3
• Polarizability: 22.753895 Å^3
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%