3-amino-2-phenylpropanoic acid

• ChemBase ID: 796961
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: C(C(=O)O)(c1ccccc1)CN
• Canonical SMILES: NCC(c1ccccc1)C(=O)O
• InChI: InChI=1S/C9H11NO2/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)
• InChIKey: LRCYAJZPDFSJPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-phenylpropanoic acid
• IUPAC Traditional name: 3-amino-2-phenylpropanoic acid
• Synonyms: (2-AMinoMethyl)phenylacetic acid; 3-AMINO-2-PHENYLPROPANOIC ACID

Database IDs

• CAS Number: 40851-65-8; 4370-95-0

CALCULATED PROPERTIES

• Acid pKa: 3.9206731
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5054492
• LogD (pH = 7.4): -1.4975243
• Log P: -1.4969053
• Molar Refractivity: 45.3723 cm^3
• Polarizability: 17.885477 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%