3-amino-2-benzylpropanoic acid

• ChemBase ID: 278889
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: C(C(=O)O)(Cc1ccccc1)CN
• Canonical SMILES: NCC(C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C10H13NO2/c11-7-9(10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)
• InChIKey: DJYVEBBGKNAHKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-benzylpropanoic acid
• IUPAC Traditional name: 3-amino-2-benzylpropanoic acid
• Synonyms: 3-amino-2-benzylpropanoic acid; 2-AMINOMETHYL-3-PHENYL-PROPIONIC ACID

Database IDs

• CAS Number: 95598-13-3
• MDL Number: MFCD01549677
• PubChem SID: 164334799
• PubChem CID: 277939

CALCULATED PROPERTIES

• Acid pKa: 4.099713
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0655768
• LogD (pH = 7.4): -1.0524446
• Log P: -1.0522844
• Molar Refractivity: 49.9733 cm^3
• Polarizability: 19.728018 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.266

Product Information

• Purity: 95%; 98%