(2R)-2-amino-2-(2,3-difluorophenyl)acetic acid

• ChemBase ID: 809134
• Molecular Formular: C8H7F2NO2
• Molecular Mass: 187.1434864
• Monoisotopic Mass: 187.04448491
• SMILES: [C@H](C(=O)O)(c1c(c(ccc1)F)F)N
• Canonical SMILES: N[C@H](c1cccc(c1F)F)C(=O)O
• InChI: InChI=1S/C8H7F2NO2/c9-5-3-1-2-4(6(5)10)7(11)8(12)13/h1-3,7H,11H2,(H,12,13)/t7-/m1/s1
• InChIKey: DNWOZEQWCCXGRU-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-2-(2,3-difluorophenyl)acetic acid
• IUPAC Traditional name: (R)-amino(2,3-difluorophenyl)acetic acid
• Synonyms: (2R)-2-AMINO-2-(2,3-DIFLUOROPHENYL)ACETIC ACID

Database IDs

• CAS Number: 1228571-44-5

CALCULATED PROPERTIES

• Acid pKa: 1.1048911
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1884254
• LogD (pH = 7.4): -1.2379377
• Log P: -1.187996
• Molar Refractivity: 40.7941 cm^3
• Polarizability: 15.591496 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%