2-amino-2-(3,4-difluorophenyl)acetic acid

• ChemBase ID: 9376
• Molecular Formular: C8H7F2NO2
• Molecular Mass: 187.1434864
• Monoisotopic Mass: 187.04448491
• SMILES: C(N)(c1ccc(c(c1)F)F)C(=O)O
• Canonical SMILES: OC(=O)C(c1ccc(c(c1)F)F)N
• InChI: InChI=1S/C8H7F2NO2/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7H,11H2,(H,12,13)
• InChIKey: MPMRMNOQJFWMMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(3,4-difluorophenyl)acetic acid
• IUPAC Traditional name: amino(3,4-difluorophenyl)acetic acid
• Synonyms: 3,4-Difluorophenylglycine; 3,4-Difluorophenylglycine 98%

Database IDs

• CAS Number: 225641-94-1
• MDL Number: MFCD06246973
• PubChem SID: 160972683
• PubChem CID: 2737052

CALCULATED PROPERTIES

• Acid pKa: 1.0910894
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1883208
• LogD (pH = 7.4): -1.2106642
• Log P: -1.1881505
• Molar Refractivity: 40.7941 cm^3
• Polarizability: 15.591674 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false