Home > Compound List > Compound details
99592-32-2 molecular structure
click picture or here to close

1-{2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole nitrate

ChemBase ID: 798421
Molecular Formular: C20H15Cl3N3O4S-
Molecular Mass: 499.7748
Monoisotopic Mass: 497.98488502
SMILES and InChIs

SMILES:
n1(cncc1)CC(c1c(cc(cc1)Cl)Cl)OCc1csc2c1cccc2Cl.[N+](=O)([O-])[O-]
Canonical SMILES:
Clc1ccc(c(c1)Cl)C(Cn1ccnc1)OCc1csc2c1cccc2Cl.[O-][N+](=O)[O-]
InChI:
InChI=1S/C20H15Cl3N2OS.NO3/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22;2-1(3)4/h1-8,11-12,19H,9-10H2;/q;-1
InChIKey:
CWACITZWGJSGEG-UHFFFAOYSA-N

Cite this record

CBID:798421 http://www.chembase.cn/molecule-798421.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole nitrate
IUPAC Traditional name
sertaconazole nitrate
Synonyms
1-(2-((7-chloro-1-benzothiophen-3-yl)methoxy)-2-(2,4-dichlorophenyl)ethyl)imidazole nitrate
CAS Number
99592-32-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O11142 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O11142 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) 5.6981435  LogD (pH = 7.4) 6.1626396 
Log P 6.2283483  Molar Refractivity 111.6029 cm3
Polarizability 44.26195 Å3 Polar Surface Area 27.05 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle