3-(phenylformamido)propanoic acid

• ChemBase ID: 38081
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: C(=O)(c1ccccc1)NCCC(=O)O
• Canonical SMILES: O=C(c1ccccc1)NCCC(=O)O
• InChI: InChI=1S/C10H11NO3/c12-9(13)6-7-11-10(14)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13)
• InChIKey: CWXYHOHYCJXYFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(phenylformamido)propanoic acid
• IUPAC Traditional name: β-alanine, N-benzoyl-
• Synonyms: N-Benzoyl-beta-alanine; Betamipron; 3-Benzamidopropanoic acid; N-Benzoyl-β-alanine

Database IDs

• CAS Number: 3440-28-6
• MDL Number: MFCD00037293
• PubChem SID: 161001388; 24891413
• PubChem CID: 71651

CALCULATED PROPERTIES

• Acid pKa: 4.114758
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6371135
• LogD (pH = 7.4): -2.3270493
• Log P: 0.7625582
• Molar Refractivity: 50.8171 cm^3
• Polarizability: 19.23438 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• RTECS: AY3272500
• German water hazard class: 3
• TSCA Listed: false
• Storage Temperature: -20°C

Pharmacology Properties

• Target: Others

Product Information

• Purity: 95+%
• Salt Data: Free Base