2,2-difluoro-2-(pyridin-2-yl)acetic acid hydrochloride

• ChemBase ID: 240762
• Molecular Formular: C7H6ClF2NO2
• Molecular Mass: 209.5778464
• Monoisotopic Mass: 209.00551256
• SMILES: C(C(=O)O)(c1ncccc1)(F)F.Cl
• Canonical SMILES: OC(=O)C(c1ccccn1)(F)F.Cl
• InChI: InChI=1S/C7H5F2NO2.ClH/c8-7(9,6(11)12)5-3-1-2-4-10-5;/h1-4H,(H,11,12);1H
• InChIKey: MXWLIMIGIQDVLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-2-(pyridin-2-yl)acetic acid hydrochloride
• IUPAC Traditional name: difluoro(pyridin-2-yl)acetic acid hydrochloride
• Synonyms: 2,2-difluoro-2-(pyridin-2-yl)acetic acid hydrochloride

Database IDs

• MDL Number: MFCD22392210
• PubChem SID: 164296672
• PubChem CID: 71756624

CALCULATED PROPERTIES

• Acid pKa: 1.7408789
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5023459
• LogD (pH = 7.4): -1.9713659
• Log P: 0.8854445
• Molar Refractivity: 34.9555 cm^3
• Polarizability: 13.350375 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.613

Product Information

• Purity: 95%