2-amino-4-(2,4-difluorophenyl)butanoic acid

• ChemBase ID: 809589
• Molecular Formular: C10H11F2NO2
• Molecular Mass: 215.1966464
• Monoisotopic Mass: 215.07578504
• SMILES: C(=O)(C(CCc1c(cc(cc1)F)F)N)O
• Canonical SMILES: OC(=O)C(CCc1ccc(cc1F)F)N
• InChI: InChI=1S/C10H11F2NO2/c11-7-3-1-6(8(12)5-7)2-4-9(13)10(14)15/h1,3,5,9H,2,4,13H2,(H,14,15)
• InChIKey: RXTYJIYAYABQKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(2,4-difluorophenyl)butanoic acid
• IUPAC Traditional name: 2-amino-4-(2,4-difluorophenyl)butanoic acid
• Synonyms: 2-AMINO-4-(2,4-DIFLUORO-PHENYL)-BUTYRIC ACID

CALCULATED PROPERTIES

• Acid pKa: 1.5778118
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.45499453
• LogD (pH = 7.4): -0.4580395
• Log P: -0.45505047
• Molar Refractivity: 50.1501 cm^3
• Polarizability: 19.208998 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%