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82382-23-8 molecular structure
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1-(2-{[(4-chlorophenyl)methyl]sulfanyl}-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole; nitric acid

ChemBase ID: 133138
Molecular Formular: C18H16Cl3N3O3S
Molecular Mass: 460.76194
Monoisotopic Mass: 458.99779543
SMILES and InChIs

SMILES:
c1cc(ccc1CSC(Cn1ccnc1)c1ccc(cc1Cl)Cl)Cl.[N+](=O)(O)[O-]
Canonical SMILES:
Clc1ccc(cc1)CSC(c1ccc(cc1Cl)Cl)Cn1cncc1.[O-][N+](=O)O
InChI:
InChI=1S/C18H15Cl3N2S.HNO3/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21;2-1(3)4/h1-9,12,18H,10-11H2;(H,2,3,4)
InChIKey:
CRKGMGQUHDNAPB-UHFFFAOYSA-N

Cite this record

CBID:133138 http://www.chembase.cn/molecule-133138.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-{[(4-chlorophenyl)methyl]sulfanyl}-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole; nitric acid
IUPAC Traditional name
acid, nitric; sulconazole
nitric acid; sulconazole
Synonyms
1-(2-[p-Chlorobenzylthio]-2-[2,4-dichlorophenyl]ethyl)-1H-imidazole
Sulconazole nitrate salt
Sulconazole Nitrate
CAS Number
82382-23-8
61318-91-0
MDL Number
MFCD00058163
PubChem SID
24899846
162227415
PubChem CID
65495

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 65495 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.5304832  LogD (pH = 7.4) 5.9948373 
Log P 6.062066  Molar Refractivity 104.3666 cm3
Polarizability 40.44474 Å3 Polar Surface Area 17.82 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
RTECS
NI4475000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
Safety Statements
36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Target
Others expand Show data source
Salt Data
Nitrate expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - S9632 external link
Application
Sulconazole nitrate is an antifungal medication of the imidazole class. It is used clinically to treat skin infections, such as ringworm, athlete′s foot, jock itch, and sun fungus1. It is used to block ergosterol biosynthesis and to inhibit heme oxygenases2.
Biochem/physiol Actions
Sulconazole blocks biosynthesis of ergosterol by inhibiting fungal cytochrome P450-dependent lanosterol 14-α-demethylase, a mechanism similar among azoles. Sulconazole is a heme oxygenase (HO) inhibitor. It has been shown to inhibit both HO-1 and HO-2 in vitro2.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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