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

• ChemBase ID: 8267
• Molecular Formular: C9H9F2NO2
• Molecular Mass: 201.1700664
• Monoisotopic Mass: 201.06013497
• SMILES: C(N)(Cc1cccc(c1F)F)C(=O)O
• Canonical SMILES: NC(C(=O)O)Cc1cccc(c1F)F
• InChI: InChI=1S/C9H9F2NO2/c10-6-3-1-2-5(8(6)11)4-7(12)9(13)14/h1-3,7H,4,12H2,(H,13,14)
• InChIKey: KSUXKFDPNKLPHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 236754-62-4
• MDL Number: MFCD00061301
• PubChem SID: 160971574
• PubChem CID: 2737040

CALCULATED PROPERTIES

• Acid pKa: 1.4085859
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.89956576
• LogD (pH = 7.4): -0.9046082
• Log P: -0.8995844
• Molar Refractivity: 45.5491 cm^3
• Polarizability: 17.39766 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%