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

• ChemBase ID: 241364
• Molecular Formular: C5H9ClN2O
• Molecular Mass: 148.59076
• Monoisotopic Mass: 148.0403406
• SMILES: n1(c(ncc1)CO)C.Cl
• Canonical SMILES: OCc1nccn1C.Cl
• InChI: InChI=1S/C5H8N2O.ClH/c1-7-3-2-6-5(7)4-8;/h2-3,8H,4H2,1H3;1H
• InChIKey: BGIWOFVFNHMDFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22421864
• PubChem SID: 164297274
• PubChem CID: 20138275

CALCULATED PROPERTIES

• Acid pKa: 14.007335
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0205433
• LogD (pH = 7.4): -0.6254124
• Log P: -0.6157315
• Molar Refractivity: 30.0524 cm^3
• Polarizability: 11.379463 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): -1.051

Product Information

• Purity: 95%