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

• ChemBase ID: 811333
• Molecular Formular: C8H7F2NO2
• Molecular Mass: 187.1434864
• Monoisotopic Mass: 187.04448491
• SMILES: C(C(=O)O)c1c(c(c(cc1)N)F)F
• Canonical SMILES: OC(=O)Cc1ccc(c(c1F)F)N
• InChI: InChI=1S/C8H7F2NO2/c9-7-4(3-6(12)13)1-2-5(11)8(7)10/h1-2H,3,11H2,(H,12,13)
• InChIKey: PGVRQGJEDKBSET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-amino-2,3-difluorophenyl)acetic acid
• IUPAC Traditional name: (4-amino-2,3-difluorophenyl)acetic acid
• Synonyms: (4-AMINO-2,3-DIFLUOROPHENYL)ACETIC ACID

Database IDs

• CAS Number: 835912-66-8

CALCULATED PROPERTIES

• LogD (pH = 5.5): -0.9674239
• LogD (pH = 7.4): -2.3208106
• Log P: 1.067472
• Molar Refractivity: 42.4988 cm^3
• Polarizability: 15.254626 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.4793653
• H Acceptors: 3
• H Donor: 2

PROPERTIES

Product Information

• Purity: 98%