sodium 2-(phenylformamido)acetate

• ChemBase ID: 295219
• Molecular Formular: C9H8NNaO3
• Molecular Mass: 201.15449
• Monoisotopic Mass: 201.0401874
• SMILES: c1ccc(cc1)C(=O)NCC(=O)[O-].[Na+]
• Canonical SMILES: O=C(c1ccccc1)NCC(=O)[O-].[Na+]
• InChI: InChI=1S/C9H9NO3.Na/c11-8(12)6-10-9(13)7-4-2-1-3-5-7;/h1-5H,6H2,(H,10,13)(H,11,12);/q;+1/p-1
• InChIKey: ZBCAZEFVTIBZJS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-(phenylformamido)acetate
• IUPAC Traditional name: sodium hippurate
• Synonyms: N-Benzoylglycine sodium salt; Hippuric acid sodium salt; Sodium hippurate; 马尿酸钠

Database IDs

• CAS Number: 532-94-5
• EC Number: 208-548-4
• MDL Number: MFCD00002693
• PubChem SID: 180680750
• PubChem CID: 516953

CALCULATED PROPERTIES

• Acid pKa: 3.5912387
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3782724
• LogD (pH = 7.4): -2.8205347
• Log P: 0.5255455
• Molar Refractivity: 56.9548 cm^3
• Polarizability: 17.291676 Å^3
• Polar Surface Area: 69.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 96%