[1-(2-methoxyethyl)-1H-imidazol-5-yl]methanol hydrochloride

• ChemBase ID: 143701
• Molecular Formular: C7H13ClN2O2
• Molecular Mass: 192.64332
• Monoisotopic Mass: 192.06655535
• SMILES: COCCn1cncc1CO.Cl
• Canonical SMILES: COCCn1cncc1CO.Cl
• InChI: InChI=1S/C7H12N2O2.ClH/c1-11-3-2-9-6-8-4-7(9)5-10;/h4,6,10H,2-3,5H2,1H3;1H
• InChIKey: HHBQYLYSNXVSSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2-methoxyethyl)-1H-imidazol-5-yl]methanol hydrochloride
• IUPAC Traditional name: [3-(2-methoxyethyl)imidazol-4-yl]methanol hydrochloride
• Synonyms: [1-(2-Methoxyethyl)-1H-imidazol-5-yl]methanol hydrochloride

Database IDs

• MDL Number: MFCD13186130
• PubChem SID: 162237918
• PubChem CID: 47000742

CALCULATED PROPERTIES

• Acid pKa: 14.427238
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2610136
• LogD (pH = 7.4): -0.840227
• Log P: -0.8158723
• Molar Refractivity: 41.6464 cm^3
• Polarizability: 15.76994 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C7H13ClN2O2

DETAILS

Sigma Aldrich - CBR00850

Other Notes
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