1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)(2H3)ethan-1-ol

• ChemBase ID: 167145
• Molecular Formular: C11H10Cl2N2O
• Molecular Mass: 257.1159
• Monoisotopic Mass: 256.01701831
• SMILES: c1ncn(c1)CC(c1c(cc(cc1)Cl)Cl)O
• Canonical SMILES: Clc1ccc(c(c1)Cl)C(Cn1cncc1)O
• InChI: InChI=1S/C11H10Cl2N2O/c12-8-1-2-9(10(13)5-8)11(16)6-15-4-3-14-7-15/h1-5,7,11,16H,6H2
• InChIKey: UKVLTPAGJIYSGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)(^2H₃)ethan-1-ol
• IUPAC Traditional name: 1-(2,4-dichlorophenyl)-2-(imidazol-1-yl)(^2H₃)ethanol
• Synonyms: α-(2,4-Dichlorophenyl)-1H-imidazole-1-ethanol-d3; (+/-)-α-(2,4-Dichlorophenyl)-1H-imidazole-1-ethanol-d3; rac-1-(2,4-Dichlorophenyl)-2-(1-imidazolyl)ethanol-d3

Database IDs

• PubChem SID: 162261278
• PubChem CID: 71315990

CALCULATED PROPERTIES

• Acid pKa: 13.763126
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8504659
• LogD (pH = 7.4): 2.3149612
• Log P: 2.3806794
• Molar Refractivity: 64.0942 cm^3
• Polarizability: 24.823708 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - D435797

Intermediate in the preparation of labelled Miconazole.

REFERENCES

• Wahbi, Y., et al.: Eur. J. Med. Chem., 29, 701 (1994)
• Oh, K., et al.: Bioorg. Med. Chem., 10, 3707 (1994)
• Rossello, A., et al.: J. Med. Chem., 45, 4903 (1994)