3-amino-2-[(3,5-difluorophenyl)methyl]propanoic acid

• ChemBase ID: 809986
• Molecular Formular: C10H11F2NO2
• Molecular Mass: 215.1966464
• Monoisotopic Mass: 215.07578504
• SMILES: C(=O)(C(Cc1cc(cc(c1)F)F)CN)O
• Canonical SMILES: NCC(C(=O)O)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C10H11F2NO2/c11-8-2-6(3-9(12)4-8)1-7(5-13)10(14)15/h2-4,7H,1,5,13H2,(H,14,15)
• InChIKey: QKDRBLLMAPIOMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-[(3,5-difluorophenyl)methyl]propanoic acid
• IUPAC Traditional name: 3-amino-2-[(3,5-difluorophenyl)methyl]propanoic acid
• Synonyms: 2-AMINOMETHYL-3-(3,5-DIFLUORO-PHENYL)-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.127205
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.76780325
• LogD (pH = 7.4): -0.7670084
• Log P: -0.7666045
• Molar Refractivity: 50.4061 cm^3
• Polarizability: 19.20897 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%