{3-[(1,3-15N2)-1H-imidazol-4-yl(2H2)methyl]-2-methylphenyl}methanol hydrochloride

• ChemBase ID: 170211
• Molecular Formular: C12H15ClN2O
• Molecular Mass: 240.7001178
• Monoisotopic Mass: 240.08136058
• SMILES: c1c(c(c(cc1)CO)C)Cc1[15n]c[15nH]c1.Cl
• Canonical SMILES: OCc1cccc(c1C)Cc1c[15nH]c[15n]1.Cl
• InChI: InChI=1S/C12H14N2O.ClH/c1-9-10(3-2-4-11(9)7-15)5-12-6-13-8-14-12;/h2-4,6,8,15H,5,7H2,1H3,(H,13,14);1H/i13+1,14+1
• InChIKey: JHQUAWVVRURKMP-SGUHUGLOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(1,3-^1^5N₂)-1H-imidazol-4-yl(^2H₂)methyl]-2-methylphenyl}methanol hydrochloride
• IUPAC Traditional name: {3-[(1,3-^1^5N₂)-1H-imidazol-4-yl(^2H₂)methyl]-2-methylphenyl}methanol hydrochloride
• Synonyms: 3-(1H-Imidazol-5-ylmethyl)-2-methylbenzenemethanol-15N2,d2 Hydrochloride; 3-(1H-Imidazol-4-ylmethyl)-2-methylbenzenemethanol-15N2,d2 Hydrochloride; 3-Hydroxy Detomidine-15N2,d2 Hydrochloride

Database IDs

• PubChem SID: 164226121
• PubChem CID: 71748865

CALCULATED PROPERTIES

• Acid pKa: 14.139925
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7503105
• LogD (pH = 7.4): 1.5066034
• Log P: 1.5665574
• Molar Refractivity: 60.1833 cm^3
• Polarizability: 22.797539 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H825342

A labelled metabolite of the sedative drug Detomidine.

REFERENCES

• Salonen, J.S., et al.: Eur. J. Drug Metab. Pharmacokinet., 17, 13 (1992)