{3-[1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl}methanol

• ChemBase ID: 170803
• Molecular Formular: C13H16N2O
• Molecular Mass: 216.27894
• Monoisotopic Mass: 216.12626314
• SMILES: c1(cccc(c1C)CO)C(c1cnc[nH]1)C
• Canonical SMILES: OCc1cccc(c1C)C(c1cnc[nH]1)C
• InChI: InChI=1S/C13H16N2O/c1-9-11(7-16)4-3-5-12(9)10(2)13-6-14-8-15-13/h3-6,8,10,16H,7H2,1-2H3,(H,14,15)
• InChIKey: HTQCEFAVROSRIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl}methanol
• IUPAC Traditional name: {3-[1-(3H-imidazol-4-yl)ethyl]-2-methylphenyl}methanol
• Synonyms: 3-[1-(1H-Imidazol-5-yl)ethyl]-2-methylbenzenemethanol; 3-Hydroxy Medetomidine

Database IDs

• CAS Number: 128366-50-7
• PubChem SID: 164226713
• PubChem CID: 14950643

CALCULATED PROPERTIES

• Acid pKa: 13.127154
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2630203
• LogD (pH = 7.4): 1.7038324
• Log P: 1.821708
• Molar Refractivity: 65.1102 cm^3
• Polarizability: 24.559357 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H946770

A metabolite of Medetomidine (M203250).

REFERENCES

• Salonen, J.S., et al.: Xenobiotica, 20, 471 (1990)