4-[(2,3-dimethylphenyl)methyl](2-13C,1,3-15N2)-1H-imidazole hydrochloride

• ChemBase ID: 166708
• Molecular Formular: C12H15ClN2
• Molecular Mass: 225.69337263
• Monoisotopic Mass: 225.08980079
• SMILES: c1c(c(c(cc1)C)C)Cc1[15n][13cH][15nH]c1.Cl
• Canonical SMILES: Cc1cccc(c1C)Cc1c[15nH][13cH][15n]1.Cl
• InChI: InChI=1S/C12H14N2.ClH/c1-9-4-3-5-11(10(9)2)6-12-7-13-8-14-12;/h3-5,7-8H,6H2,1-2H3,(H,13,14);1H/i8+1,13+1,14+1
• InChIKey: OIWRDXKNDCJZSM-BGIYLATFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,3-dimethylphenyl)methyl](2-^1^3C,1,3-^1^5N₂)-1H-imidazole hydrochloride
• IUPAC Traditional name: 4-[(2,3-dimethylphenyl)methyl](2-^1^3C,1,3-^1^5N₂)-1H-imidazole hydrochloride
• Synonyms: 5-[(2,3-Dimethylphenyl)methyl]-1H-imidazole-13C,15N2 Hydrochloride; 4-[(2,3-Dimethylphenyl)methyl]-1H-imidazole-13C,15N2 Monohydrochloride; Domosedan-13C,15N2; Dormosedan-13C,15N2; MPV 253AII-13C,15N2; Detomidine-13C,15N2 Hydrochloride

Database IDs

• PubChem SID: 162260841
• PubChem CID: 71315842

CALCULATED PROPERTIES

• Acid pKa: 14.201839
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.031074
• LogD (pH = 7.4): 2.787372
• Log P: 2.8473287
• Molar Refractivity: 58.4086 cm^3
• Polarizability: 22.047924 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D297977

Labelled (D297975). α-Adrenoceptor agonist with sedative and analgesic activity. Sedative.

REFERENCES

• Laine, E., Acta Pharm. Suec., 20, 451 (1983)
• Virtanen, R., et al.: Eur. J. Pharmacol., 108, 163 (1983)