2-amino-3-(4-fluorophenyl)propanoic acid hydrochloride

• ChemBase ID: 243063
• Molecular Formular: C9H11ClFNO2
• Molecular Mass: 219.6405432
• Monoisotopic Mass: 219.0462345
• SMILES: C(=O)(C(Cc1ccc(F)cc1)N)O.Cl
• Canonical SMILES: NC(C(=O)O)Cc1ccc(cc1)F.Cl
• InChI: InChI=1S/C9H10FNO2.ClH/c10-7-3-1-6(2-4-7)5-8(11)9(12)13;/h1-4,8H,5,11H2,(H,12,13);1H
• InChIKey: ZDECBCKSULAIGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(4-fluorophenyl)propanoic acid hydrochloride
• IUPAC Traditional name: DL-p-fluorophenylalanine hydrochloride
• Synonyms: 2-amino-3-(4-fluorophenyl)propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD06661912
• PubChem SID: 164298973
• PubChem CID: 18388093

CALCULATED PROPERTIES

• Acid pKa: 1.8572544
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0422062
• LogD (pH = 7.4): -1.0457053
• Log P: -1.0422492
• Molar Refractivity: 45.3327 cm^3
• Polarizability: 17.601952 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 251 - 253°C
• Hydrophobicity(logP): -1.413

Product Information

• Purity: 95%