(5-chloro-1-methyl-1H-imidazol-2-yl)methanol hydrochloride

• ChemBase ID: 265892
• Molecular Formular: C5H8Cl2N2O
• Molecular Mass: 183.03582
• Monoisotopic Mass: 182.00136825
• SMILES: n1(c(cnc1CO)Cl)C.Cl
• Canonical SMILES: Cn1c(CO)ncc1Cl.Cl
• InChI: InChI=1S/C5H7ClN2O.ClH/c1-8-4(6)2-7-5(8)3-9;/h2,9H,3H2,1H3;1H
• InChIKey: ISSTVANZPOYASJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-chloro-1-methyl-1H-imidazol-2-yl)methanol hydrochloride
• IUPAC Traditional name: (5-chloro-1-methylimidazol-2-yl)methanol hydrochloride
• Synonyms: (5-chloro-1-methyl-1H-imidazol-2-yl)methanol hydrochloride

Database IDs

• MDL Number: MFCD14705872
• PubChem SID: 164321802
• PubChem CID: 47002541

CALCULATED PROPERTIES

• Acid pKa: 13.975997
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.34229207
• LogD (pH = 7.4): -0.2972875
• Log P: -0.29667613
• Molar Refractivity: 34.8583 cm^3
• Polarizability: 13.354776 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): -0.303

Product Information

• Purity: 95%