2-amino-3-(2,4-difluorophenyl)propanoic acid

• ChemBase ID: 8268
• Molecular Formular: C9H9F2NO2
• Molecular Mass: 201.1700664
• Monoisotopic Mass: 201.06013497
• SMILES: C(N)(Cc1ccc(cc1F)F)C(=O)O
• Canonical SMILES: OC(=O)C(Cc1ccc(cc1F)F)N
• InChI: InChI=1S/C9H9F2NO2/c10-6-2-1-5(7(11)4-6)3-8(12)9(13)14/h1-2,4,8H,3,12H2,(H,13,14)
• InChIKey: UEFLPVKMPDEMFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(2,4-difluorophenyl)propanoic acid
• IUPAC Traditional name: 2-amino-3-(2,4-difluorophenyl)propanoic acid
• Synonyms: DL-2,4-Difluorophenylalanine

Database IDs

• CAS Number: 32133-35-0
• MDL Number: MFCD00061302
• PubChem SID: 160971575
• PubChem CID: 2737041

CALCULATED PROPERTIES

• Acid pKa: 1.4064428
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.89956814
• LogD (pH = 7.4): -0.90420014
• Log P: -0.8995901
• Molar Refractivity: 45.5491 cm^3
• Polarizability: 17.399643 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224-226°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%