(2S)-2-amino-3-(2,5-difluorophenyl)propanoic acid

• ChemBase ID: 801016
• Molecular Formular: C9H9F2NO2
• Molecular Mass: 201.1700664
• Monoisotopic Mass: 201.06013497
• SMILES: C(=O)([C@H](Cc1c(ccc(c1)F)F)N)O
• Canonical SMILES: N[C@H](C(=O)O)Cc1cc(F)ccc1F
• InChI: InChI=1S/C9H9F2NO2/c10-6-1-2-7(11)5(3-6)4-8(12)9(13)14/h1-3,8H,4,12H2,(H,13,14)/t8-/m0/s1
• InChIKey: YHYQITHAFYELNW-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(2,5-difluorophenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-(2,5-difluorophenyl)propanoic acid
• Synonyms: (S)-2-Amino-3-(2,5-difluoro-phenyl)-propionic acid

Database IDs

• CAS Number: 31105-92-7

CALCULATED PROPERTIES

• Acid pKa: 1.4059674
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8995658
• LogD (pH = 7.4): -0.9046793
• Log P: -0.89958346
• Molar Refractivity: 45.5491 cm^3
• Polarizability: 17.40001 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%