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

• ChemBase ID: 172513
• Molecular Formular: C13H17ClN2
• Molecular Mass: 236.74048
• Monoisotopic Mass: 236.10802623
• SMILES: c1(cccc(c1C)C)C(c1cnc[nH]1)C.Cl
• Canonical SMILES: Cc1cccc(c1C)C(c1cnc[nH]1)C.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
• InChIKey: VPNGEIHDPSLNMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2,3-dimethylphenyl)ethyl]-1H-imidazole hydrochloride; 4-[1-(2,3-dimethylphenyl)ethyl]-1H-imidazole hydrochloride
• IUPAC Traditional name: medetomidine hydrochloride; medetomidina hydrochloride
• Synonyms: 4-[1-(2,3-Dimethylphenyl)ethyl]-1H-imidazole MonoHydrochloride; Domitor; MPV 785; Metomidine; Zalopine; Detomidine HCl; Medetomidine Hydrochloride; 4-((s)-alpha,2,3-trimethylbenzyl)imidazole monohydrochloride; (r)-4-(1-(2,3-dimethylphenyl)ethyl)-1h-imidazole hydrochloride; Medetomidine HCl

Database IDs

• CAS Number: 86347-15-1; 145108-58-3
• PubChem SID: 164228423
• PubChem CID: 68601

CALCULATED PROPERTIES

• Acid pKa: 14.088406
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.603611
• LogD (pH = 7.4): 3.3389173
• Log P: 3.3903148
• Molar Refractivity: 62.9831 cm^3
• Polarizability: 23.892708 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White Solid
• Melting Point: 164-166°C

Safety Information

• Storage Condition: Refrigerator

Pharmacology Properties

• Target: Adrenergic Receptor

Product Information

• Purity: 97%
• Salt Data: HCl

DETAILS

Toronto Research Chemicals - M203250

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)