3-amino-2-[(3,4-difluorophenyl)methyl]propanoic acid

• ChemBase ID: 809979
• Molecular Formular: C10H11F2NO2
• Molecular Mass: 215.1966464
• Monoisotopic Mass: 215.07578504
• SMILES: C(=O)(C(Cc1cc(c(cc1)F)F)CN)O
• Canonical SMILES: NCC(C(=O)O)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C10H11F2NO2/c11-8-2-1-6(4-9(8)12)3-7(5-13)10(14)15/h1-2,4,7H,3,5,13H2,(H,14,15)
• InChIKey: NLBKPDDGYAFCII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-[(3,4-difluorophenyl)methyl]propanoic acid
• IUPAC Traditional name: 3-amino-2-[(3,4-difluorophenyl)methyl]propanoic acid
• Synonyms: 2-AMINOMETHYL-3-(3,4-DIFLUORO-PHENYL)-PROPIONIC ACID

Database IDs

• CAS Number: 910444-02-9

CALCULATED PROPERTIES

• Acid pKa: 3.1276715
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.76780486
• LogD (pH = 7.4): -0.7670084
• Log P: -0.7666045
• Molar Refractivity: 50.4061 cm^3
• Polarizability: 19.206982 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%