3-(2-methyl-1H-imidazol-1-yl)propan-1-ol hydrochloride

• ChemBase ID: 55056
• Molecular Formular: C7H13ClN2O
• Molecular Mass: 176.64392
• Monoisotopic Mass: 176.07164073
• SMILES: c1n(c(nc1)C)CCCO.Cl
• Canonical SMILES: Cc1nccn1CCCO.Cl
• InChI: InChI=1S/C7H12N2O.ClH/c1-7-8-3-5-9(7)4-2-6-10;/h3,5,10H,2,4,6H2,1H3;1H
• InChIKey: LFGVTEVDXXPPTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-1H-imidazol-1-yl)propan-1-ol hydrochloride
• IUPAC Traditional name: 3-(2-methylimidazol-1-yl)propan-1-ol hydrochloride
• Synonyms: 3-(2-Methyl-1H-imidazol-1-yl)propan-1-ol hydrochloride

Database IDs

• CAS Number: 22159-27-9
• MDL Number: MFCD08668234
• PubChem SID: 162059819
• PubChem CID: 53433739

CALCULATED PROPERTIES

• Acid pKa: 15.923095
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4414722
• LogD (pH = 7.4): -0.6734977
• Log P: -0.42862567
• Molar Refractivity: 39.5079 cm^3
• Polarizability: 14.9753275 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false