(3-{1-[(1,3-15N2)-1H-imidazol-5-yl]ethyl}-2-methylphenyl)(2H2)methanol

• ChemBase ID: 170804
• Molecular Formular: C13H16N2O
• Molecular Mass: 218.2657578
• Monoisotopic Mass: 218.12033293
• SMILES: c1(cccc(c1C)CO)C(c1c[15n]c[15nH]1)C
• Canonical SMILES: OCc1cccc(c1C)C(c1c[15n]c[15nH]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)/i14+1,15+1
• InChIKey: HTQCEFAVROSRIW-IFHHOYMISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164226714
• PubChem CID: 71749140

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: 24.561405 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H946772

A labelled metabolite of Medetomidine (M203250).

REFERENCES

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