1-(2-ethyl-1H-imidazol-1-yl)propan-2-one hydrochloride

• ChemBase ID: 33170
• Molecular Formular: C8H13ClN2O
• Molecular Mass: 188.65462
• Monoisotopic Mass: 188.07164073
• SMILES: n1(c(ncc1)CC)CC(=O)C.Cl
• Canonical SMILES: CCc1nccn1CC(=O)C.Cl
• InChI: InChI=1S/C8H12N2O.ClH/c1-3-8-9-4-5-10(8)6-7(2)11;/h4-5H,3,6H2,1-2H3;1H
• InChIKey: JXWLGVVOYMNISD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethyl-1H-imidazol-1-yl)propan-2-one hydrochloride
• IUPAC Traditional name: 1-(2-ethylimidazol-1-yl)propan-2-one hydrochloride
• Synonyms: 1-(2-Ethyl-1H-imidazol-1-yl)acetone hydrochloride

Database IDs

• MDL Number: MFCD11696395
• PubChem SID: 160996477
• PubChem CID: 44118522

CALCULATED PROPERTIES

• Acid pKa: 18.081244
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.27474952
• LogD (pH = 7.4): 0.5310043
• Log P: 0.70966125
• Molar Refractivity: 42.6128 cm^3
• Polarizability: 16.345964 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false