sodium (3S,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-3-carboxylate

• ChemBase ID: 164814
• Molecular Formular: C6H6NNaO4
• Molecular Mass: 179.10591
• Monoisotopic Mass: 179.01945196
• SMILES: C1C(=O)N2[C@H]1O[C@@H](C2)C(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)[C@H]1O[C@@H]2N(C1)C(=O)C2.[Na+]
• InChI: InChI=1S/C6H7NO4.Na/c8-4-1-5-7(4)2-3(11-5)6(9)10;/h3,5H,1-2H2,(H,9,10);/q;+1/p-1/t3-,5-;/m0./s1
• InChIKey: UXDNAXJYJHKJQA-WINKWTMZSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (3S,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-3-carboxylate
• IUPAC Traditional name: sodium (3S,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-3-carboxylate
• Synonyms: (3R,5S)-rel-7-Oxo-4-oxa-1-azabicyclo[3.2.0]heptane-3-carboxylic Acid Sodium Salt; cis-(±)-7-Oxo-4-oxa-1-azabicyclo[3.2.0]heptane-3-carboxylic Acid Sodium Salt; rac Clavam-2-carboxylate Sodium Salt; rac Clavam-2-carboxylic Acid Sodium Salt

Database IDs

• CAS Number: 117957-44-5
• PubChem SID: 162258948
• PubChem CID: 71314882

CALCULATED PROPERTIES

• Molar Refractivity: 42.8787 cm^3
• Polarizability: 12.876933 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 3.3485694
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.9839456
• LogD (pH = 7.4): -4.2626286
• Log P: -0.8472772

DETAILS

Toronto Research Chemicals - C563700

Clavam-2-carboxylic Acid is an impurity in the preparation of Clavanulic Acid (C563750).