(3R)-4-amino-3-(2,4-difluorophenyl)butanoic acid

• ChemBase ID: 799952
• Molecular Formular: C10H11F2NO2
• Molecular Mass: 215.1966464
• Monoisotopic Mass: 215.07578504
• SMILES: C(=O)(C[C@@H](CN)c1c(cc(cc1)F)F)O
• Canonical SMILES: NC[C@@H](c1ccc(cc1F)F)CC(=O)O
• InChI: InChI=1S/C10H11F2NO2/c11-7-1-2-8(9(12)4-7)6(5-13)3-10(14)15/h1-2,4,6H,3,5,13H2,(H,14,15)/t6-/m0/s1
• InChIKey: ICMOCWXEVHLXMH-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-4-amino-3-(2,4-difluorophenyl)butanoic acid
• IUPAC Traditional name: (3R)-4-amino-3-(2,4-difluorophenyl)butanoic acid
• Synonyms: (R)-4-amino-3-(2,4-difluorophenyl)butanoic acid

Database IDs

• CAS Number: 1260611-30-0

CALCULATED PROPERTIES

• Acid pKa: 3.4729667
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1035507
• LogD (pH = 7.4): -1.1023431
• Log P: -1.1011167
• Molar Refractivity: 50.4572 cm^3
• Polarizability: 19.20833 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee