5-[1-(2,3-dimethylphenyl)(2-13C,2,2,2-2H3)ethyl]-1H-imidazole hydrochloride

• ChemBase ID: 172514
• Molecular Formular: C13H17ClN2
• Molecular Mass: 237.73313484
• Monoisotopic Mass: 237.11138107
• SMILES: c1(cccc(c1C)C)C(c1cnc[nH]1)[13CH3].Cl
• Canonical SMILES: Cc1cccc(c1C)C(c1cnc[nH]1)[13CH3].Cl
• InChI: InChI=1S/C13H16N2.ClH/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13;/h4-8,11H,1-3H3,(H,14,15);1H/i3+1
• InChIKey: VPNGEIHDPSLNMU-FJUFCODESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2,3-dimethylphenyl)(2-^1^3C,2,2,2-^2H₃)ethyl]-1H-imidazole hydrochloride
• IUPAC Traditional name: 4-[1-(2,3-dimethylphenyl)(2-^1^3C,2,2,2-^2H₃)ethyl]-3H-imidazole hydrochloride
• Synonyms: 4-[1-(2,3-Dimethylphenyl)ethyl-13C,d3]-1H-imidazole Hydrochloride; Domitor-13C,d3 Hydrochloride; MPV 785-13C,d3 Hydrochloride; Metomidine-13C,d3 Hydrochloride; Zalopine-13C,d3 Hydrochloride; Medetomidine-13C,d3 Hydrochloride

Database IDs

• CAS Number: 1216630-06-6
• PubChem SID: 164228424
• PubChem CID: 57347593

CALCULATED PROPERTIES

• Acid pKa: 13.1336355
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5437615
• LogD (pH = 7.4): 2.9845104
• Log P: 3.102479
• Molar Refractivity: 63.3355 cm^3
• Polarizability: 23.893152 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Solid
• Melting Point: 162-164°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - M203252

Labelled α2-adrenergic agonist. Sedative; analgesic.

REFERENCES

• Scheinin, M., et al.: Br. J. Clin. Pharmacol., 24, 443 (1987)
• Stenberg, D., et al.: J. Vet. Pharmacol. Ther., 10, 319 (1987)
• Virtanen, R., et al.: Eur. J. Pharmacol., 150, 9 (1987)
• Cullen, L.K., et al.: Br. Vet. J., 152, 519 (1987)