2-(phenylformamido)acetic acid amine

• ChemBase ID: 131779
• Molecular Formular: C9H12N2O3
• Molecular Mass: 196.20318
• Monoisotopic Mass: 196.08479225
• SMILES: c1ccc(cc1)C(=O)NCC(=O)O.N
• Canonical SMILES: O=C(c1ccccc1)NCC(=O)O.N
• InChI: InChI=1S/C9H9NO3.H3N/c11-8(12)6-10-9(13)7-4-2-1-3-5-7;/h1-5H,6H2,(H,10,13)(H,11,12);1H3
• InChIKey: RXBWNIYFOFYPJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phenylformamido)acetic acid amine
• IUPAC Traditional name: hippuric acid amine
• Synonyms: Hippuric acid ammonium salt; N-苯甲酰基甘氨酸; 苯甲酰氨基乙酸 铵盐; 马尿酸 铵盐

Database IDs

• CAS Number: 532-93-4
• EC Number: 208-547-9
• MDL Number: MFCD00050568
• PubChem SID: 162226056
• PubChem CID: 71092

CALCULATED PROPERTIES

• Acid pKa: 3.591235
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3782723
• LogD (pH = 7.4): -2.8205347
• Log P: 0.5255455
• Molar Refractivity: 46.1177 cm^3
• Polarizability: 17.405828 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter