2-amino-3-phenylpropanoic acid hydrochloride

• ChemBase ID: 288756
• Molecular Formular: C9H12ClNO2
• Molecular Mass: 201.65008
• Monoisotopic Mass: 201.05565631
• SMILES: O=C(O)C(N)Cc1ccccc1.Cl
• Canonical SMILES: NC(C(=O)O)Cc1ccccc1.Cl
• InChI: InChI=1S/C9H11NO2.ClH/c10-8(9(11)12)6-7-4-2-1-3-5-7;/h1-5,8H,6,10H2,(H,11,12);1H
• InChIKey: ZAIZDXVMSSDZFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-phenylpropanoic acid hydrochloride
• IUPAC Traditional name: phenylalanin hydrochloride
• Synonyms: 2-Amino-3-phenylpropanoic acid hydrochloride

Database IDs

• CAS Number: 182287-50-9
• PubChem SID: 180674287
• PubChem CID: 13000984

CALCULATED PROPERTIES

• Acid pKa: 2.4692297
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1845678
• LogD (pH = 7.4): -1.1878599
• Log P: -1.1844385
• Molar Refractivity: 45.1163 cm^3
• Polarizability: 17.887253 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%