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24155-42-8 molecular structure
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1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethan-1-ol

ChemBase ID: 76882
Molecular Formular: C11H10Cl2N2O
Molecular Mass: 257.1159
Monoisotopic Mass: 256.01701831
SMILES and InChIs

SMILES:
n1cn(cc1)CC(c1ccc(cc1Cl)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

Cite this record

CBID:76882 http://www.chembase.cn/molecule-76882.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethan-1-ol
IUPAC Traditional name
1-(2,4-dichlorophenyl)-2-(imidazol-1-yl)ethanol
Synonyms
α-(2,4-Dichlorophenyl)-1H-imidazole-1-ethanol
(+/-)-α-(2,4-Dichlorophenyl)-1H-imidazole-1-ethanol
rac-1-(2,4-Dichlorophenyl)-2-(1-imidazolyl)ethanol
1-(2,4-Dichlorophenyl)-2-(1H-imidazol-1-yl)ethan-1-ol
1-[2-(2,4-Dichlorophenyl)-2-hydroxyethyl]-1H-imidazole
1-(2,4-Dichlorophenyl)-2-(1H-imidazol-1-yl)ethanol
1-(2,4-dichlorophenyl)-2-(1-imidazolyl)ethanol
CAS Number
24155-42-8
MDL Number
MFCD00044708
PubChem SID
162041784
PubChem CID
32238

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.763126  H Acceptors
H Donor LogD (pH = 5.5) 1.8504659 
LogD (pH = 7.4) 2.3149612  Log P 2.3806794 
Molar Refractivity 64.0942 cm3 Polarizability 24.74626 Å3
Polar Surface Area 38.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Pale Yellow Solid expand Show data source
Melting Point
134-137°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D435795 external link
Intermediate in the preparation of Miconazole.An impurity in the synthesis of Fenticonazole.An impurity in the synthesis of Ketoconazole.

REFERENCES

REFERENCES

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  • • 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)
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PATENTS

PATENTS

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INTERNET

INTERNET

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