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65277-42-1 molecular structure
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1-[4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]ethan-1-one

ChemBase ID: 105234
Molecular Formular: C26H28Cl2N4O4
Molecular Mass: 531.43092
Monoisotopic Mass: 530.14876076
SMILES and InChIs

SMILES:
CC(=O)N1CCN(CC1)c1ccc(OCC2COC(Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Canonical SMILES:
Clc1ccc(c(c1)Cl)C1(OCC(O1)COc1ccc(cc1)N1CCN(CC1)C(=O)C)Cn1cncc1
InChI:
InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3
InChIKey:
XMAYWYJOQHXEEK-UHFFFAOYSA-N

Cite this record

CBID:105234 http://www.chembase.cn/molecule-105234.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]ethan-1-one
1-[4-(4-{[2-(2,4-dichlorophenyl)-2-[(1H-imidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]ethan-1-one
IUPAC Traditional name
@ketoconazole
ketoconazole
Synonyms
cis-1-Acetyl-4-(4-((2-(2,4-dichlorophenyl)-2-(1H-1M-idazol-1-ylmethyl)-1,3-dioxolan-4-yl) methoxy) phenyl)-piperazine
Fungarest
Fungoral
Ketoconazol
Ketoderm
Ketoisdin
KW-1414
Nizoral
R 41400
KETOCONAZOLE
cis-1-acetyl-4-(4-((2-(2,4-dichlorophenyl)-2-(1h-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazine
CAS Number
65277-42-1
EC Number
265-667-4
PubChem SID
162092001
PubChem CID
3823

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3823 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6516864  LogD (pH = 7.4) 4.128518 
Log P 4.191598  Molar Refractivity 138.0672 cm3
Polarizability 53.26531 Å3 Polar Surface Area 69.06 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
148-150°C expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
TK7912300 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Australian Hazchem
2X expand Show data source
Risk Statements
R:25 expand Show data source
Safety Statements
S:28-29-36/37/39-45 expand Show data source
EU Classification
T2 expand Show data source
EU Hazard Identification Number
6.1B expand Show data source
Emergency Response Guidebook(ERG) Number
154 expand Show data source
Purity
98% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02159158 external link
Purity: 99% Cytochrome P450 inhibitor and demonstrates anti-psoriatic activity

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Lambert, A., et al., Biochem. Pharmacol., 35 : 3999 (1986).
  • • Van Wauwe, J.P. and Janssen, P.A.J., J. Med. Chem., 32: 2231 (1989).
  • • Tucker, W.F.G., et al., Br. Med. J., 293: 882 (1986).
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PATENTS

PATENTS

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INTERNET

INTERNET

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