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64872-77-1 molecular structure
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1-[4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)sulfanyl]butyl]-1H-imidazole nitrate

ChemBase ID: 798340
Molecular Formular: C19H17Cl3N3O3S-
Molecular Mass: 473.78058
Monoisotopic Mass: 472.00562046
SMILES and InChIs

SMILES:
n1(cncc1)CC(CCc1ccc(cc1)Cl)Sc1c(cccc1Cl)Cl.[N+](=O)([O-])[O-]
Canonical SMILES:
Clc1ccc(cc1)CCC(Sc1c(Cl)cccc1Cl)Cn1cncc1.[O-][N+](=O)[O-]
InChI:
InChI=1S/C19H17Cl3N2S.NO3/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22;2-1(3)4/h1-5,7-8,10-11,13,16H,6,9,12H2;/q;-1
InChIKey:
USRJXFMVWJSSBF-UHFFFAOYSA-N

Cite this record

CBID:798340 http://www.chembase.cn/molecule-798340.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)sulfanyl]butyl]-1H-imidazole nitrate
IUPAC Traditional name
butoconazole nitrate
Synonyms
1-(4-(4-chlorophenyl)-2-(2,6-dichlorophenyl)sulfanyl-butyl)imidazole nitrate
CAS Number
64872-77-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O10945 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O10945 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.0206056  LogD (pH = 7.4) 6.4849215 
Log P 6.5524845  Molar Refractivity 108.986 cm3
Polarizability 42.21479 Å3 Polar Surface Area 17.82 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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