3-(benzylamino)propanoic acid

• ChemBase ID: 13979
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: c1(CNCCC(=O)O)ccccc1
• Canonical SMILES: OC(=O)CCNCc1ccccc1
• InChI: InChI=1S/C10H13NO2/c12-10(13)6-7-11-8-9-4-2-1-3-5-9/h1-5,11H,6-8H2,(H,12,13)
• InChIKey: QRDUQWYMGXZIKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzylamino)propanoic acid
• IUPAC Traditional name: 3-(benzylamino)propanoic acid
• Synonyms: N-benzyl-beta-alanine; 3-Benzylamino-propionic acid

Database IDs

• CAS Number: 5426-62-0
• MDL Number: MFCD00540144
• PubChem SID: 160977286
• PubChem CID: 225173

CALCULATED PROPERTIES

• Acid pKa: 3.8614984
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2324282
• LogD (pH = 7.4): -1.2262392
• Log P: -1.2252462
• Molar Refractivity: 50.09 cm^3
• Polarizability: 19.725998 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): -0.93

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%