2,2-difluoro-3-hydroxy-3-(pyridin-3-yl)propanoic acid

• ChemBase ID: 167414
• Molecular Formular: C8H7F2NO3
• Molecular Mass: 203.1428864
• Monoisotopic Mass: 203.03939953
• SMILES: c1cncc(c1)C(C(F)(F)C(=O)O)O
• Canonical SMILES: OC(=O)C(C(c1cccnc1)O)(F)F
• InChI: InChI=1S/C8H7F2NO3/c9-8(10,7(13)14)6(12)5-2-1-3-11-4-5/h1-4,6,12H,(H,13,14)
• InChIKey: IUTDPIPPGFFXPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-3-hydroxy-3-(pyridin-3-yl)propanoic acid
• IUPAC Traditional name: 2,2-difluoro-3-hydroxy-3-(pyridin-3-yl)propanoic acid
• Synonyms: α,α-Difluoro-β-hydroxy-3-pyridinepropanoic Acid; 2,2-Difluoro-3-hydroxy-(3-pyridyl)propionic Acid

Database IDs

• CAS Number: 887354-54-3
• PubChem SID: 162261547
• PubChem CID: 4427751

CALCULATED PROPERTIES

• Acid pKa: 2.5202813
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5125295
• LogD (pH = 7.4): -2.8440933
• Log P: -0.71171975
• Molar Refractivity: 41.29 cm^3
• Polarizability: 15.867741 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Hot Water; Methanol
• Apperance: White Crystalline Solid
• Melting Point: 175-176°C