2-amino-3-(2,6-difluorophenyl)propanoic acid

• ChemBase ID: 8283
• Molecular Formular: C9H9F2NO2
• Molecular Mass: 201.1700664
• Monoisotopic Mass: 201.06013497
• SMILES: c1c(c(c(cc1)F)CC(C(=O)O)N)F
• Canonical SMILES: NC(C(=O)O)Cc1c(F)cccc1F
• InChI: InChI=1S/C9H9F2NO2/c10-6-2-1-3-7(11)5(6)4-8(12)9(13)14/h1-3,8H,4,12H2,(H,13,14)
• InChIKey: RFOVYDPRGDZBLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(2,6-difluorophenyl)propanoic acid
• IUPAC Traditional name: 2-amino-3-(2,6-difluorophenyl)propanoic acid
• Synonyms: DL-2,6-Difluorophenylalanine

Database IDs

• CAS Number: 32133-39-4
• MDL Number: MFCD00061304
• PubChem SID: 160971590
• PubChem CID: 2737043

CALCULATED PROPERTIES

• Acid pKa: 1.4114946
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8995602
• LogD (pH = 7.4): -0.9056045
• Log P: -0.8995704
• Molar Refractivity: 45.5491 cm^3
• Polarizability: 17.39955 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 256-257°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false