2,2-difluoro-2-(1H-imidazol-2-yl)acetic acid hydrochloride

• ChemBase ID: 246772
• Molecular Formular: C5H5ClF2N2O2
• Molecular Mass: 198.5552064
• Monoisotopic Mass: 198.00076153
• SMILES: C(c1ncc[nH]1)(C(=O)O)(F)F.Cl
• Canonical SMILES: OC(=O)C(c1ncc[nH]1)(F)F.Cl
• InChI: InChI=1S/C5H4F2N2O2.ClH/c6-5(7,4(10)11)3-8-1-2-9-3;/h1-2H,(H,8,9)(H,10,11);1H
• InChIKey: XCNCGGJBYVYNBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-2-(1H-imidazol-2-yl)acetic acid hydrochloride
• IUPAC Traditional name: difluoro(1H-imidazol-2-yl)acetic acid hydrochloride
• Synonyms: 2,2-difluoro-2-(1H-imidazol-2-yl)acetic acid hydrochloride

Database IDs

• PubChem SID: 164302682
• PubChem CID: 71758072

CALCULATED PROPERTIES

• Acid pKa: 1.9561356
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3218251
• LogD (pH = 7.4): -2.6950285
• Log P: -0.6317023
• Molar Refractivity: 29.9164 cm^3
• Polarizability: 11.270652 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.061

Product Information

• Purity: 95%