6-tert-butyl-3-(1H-imidazol-2-ylmethyl)-2,4-dimethylphenol hydrochloride

• ChemBase ID: 165699
• Molecular Formular: C16H23ClN2O
• Molecular Mass: 294.81962
• Monoisotopic Mass: 294.14989105
• SMILES: c1(c(c(c(cc1C)C(C)(C)C)O)C)Cc1[nH]ccn1.Cl
• Canonical SMILES: Cc1cc(c(c(c1Cc1[nH]ccn1)C)O)C(C)(C)C.Cl
• InChI: InChI=1S/C16H22N2O.ClH/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14;/h6-8,19H,9H2,1-5H3,(H,17,18);1H
• InChIKey: UOAYBLRUWGMAIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-tert-butyl-3-(1H-imidazol-2-ylmethyl)-2,4-dimethylphenol hydrochloride
• IUPAC Traditional name: 6-tert-butyl-3-(1H-imidazol-2-ylmethyl)-2,4-dimethylphenol hydrochloride
• Synonyms: 6-(1,1-Dimethylethyl)-3-(1H-imidazol-2-ylmethyl)-2,4-dimethylphenol Hydrochloride; 6-(1,1-dimethylethyl)-3-(1H-imidazol-2-ylmethyl)-2,4-dimethylphenol Monohydrochloride; Dehydro Oxymetazoline Hydrochloride

Database IDs

• CAS Number: 205035-03-6
• PubChem SID: 162259832
• PubChem CID: 71315345

CALCULATED PROPERTIES

• Acid pKa: 11.288901
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.119229
• LogD (pH = 7.4): 3.9357603
• Log P: 4.080514
• Molar Refractivity: 78.9046 cm^3
• Polarizability: 29.924501 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D230450

Dehydro Oxymetalazine (M2) is a major metabolite of Oxymetazoline (O876470).

REFERENCES

• Bolton, J.L., et al.: Drug Metab. Dispos., 19, 467 (1991)
• Monks, T.J., et al.: Curr. Drug Metab., 3, 425 (1991)