2-(2-ethyl-1H-imidazol-1-yl)ethan-1-ol

• ChemBase ID: 33172
• Molecular Formular: C7H12N2O
• Molecular Mass: 140.18298
• Monoisotopic Mass: 140.09496301
• SMILES: n1(c(ncc1)CC)CCO
• Canonical SMILES: OCCn1ccnc1CC
• InChI: InChI=1S/C7H12N2O/c1-2-7-8-3-4-9(7)5-6-10/h3-4,10H,2,5-6H2,1H3
• InChIKey: HFMGGRZXHPSOJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethyl-1H-imidazol-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(2-ethylimidazol-1-yl)ethanol
• Synonyms: 2-(2-Ethyl-1H-imidazol-1-yl)ethanol

Database IDs

• CAS Number: 3715-96-6
• MDL Number: MFCD09864611
• PubChem SID: 160996479
• PubChem CID: 25219106

CALCULATED PROPERTIES

• Acid pKa: 15.460474
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7798015
• LogD (pH = 7.4): 0.019514397
• Log P: 0.21195042
• Molar Refractivity: 39.2694 cm^3
• Polarizability: 14.974755 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