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

• ChemBase ID: 809974
• Molecular Formular: C10H11F2NO2
• Molecular Mass: 215.1966464
• Monoisotopic Mass: 215.07578504
• SMILES: C(=O)([C@H](Cc1c(ccc(c1)F)F)CN)O
• Canonical SMILES: NC[C@H](C(=O)O)Cc1cc(F)ccc1F
• InChI: InChI=1S/C10H11F2NO2/c11-8-1-2-9(12)6(4-8)3-7(5-13)10(14)15/h1-2,4,7H,3,5,13H2,(H,14,15)/t7-/m1/s1
• InChIKey: HQTDDZPBZHMZGG-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 3.125189
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7677963
• LogD (pH = 7.4): -0.7670085
• Log P: -0.76660436
• Molar Refractivity: 50.4061 cm^3
• Polarizability: 19.209269 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%