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57808-65-8 molecular structure
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N-{5-chloro-4-[(4-chlorophenyl)(cyano)methyl]-2-methylphenyl}-2-hydroxy-3,5-diiodobenzamide

ChemBase ID: 70533
Molecular Formular: C22H14Cl2I2N2O2
Molecular Mass: 663.0737
Monoisotopic Mass: 661.85217906
SMILES and InChIs

SMILES:
C(=O)(c1c(c(cc(c1)I)I)O)Nc1c(cc(c(c1)Cl)C(C#N)c1ccc(cc1)Cl)C
Canonical SMILES:
N#CC(c1cc(C)c(cc1Cl)NC(=O)c1cc(I)cc(c1O)I)c1ccc(cc1)Cl
InChI:
InChI=1S/C22H14Cl2I2N2O2/c1-11-6-15(17(10-27)12-2-4-13(23)5-3-12)18(24)9-20(11)28-22(30)16-7-14(25)8-19(26)21(16)29/h2-9,17,29H,1H3,(H,28,30)
InChIKey:
JMPFSEBWVLAJKM-UHFFFAOYSA-N

Cite this record

CBID:70533 http://www.chembase.cn/molecule-70533.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{5-chloro-4-[(4-chlorophenyl)(cyano)methyl]-2-methylphenyl}-2-hydroxy-3,5-diiodobenzamide
IUPAC Traditional name
closantel
Synonyms
Closantel
5′-Chloro-4′-(4-chloro-α-cyanobenzyl)-3,5-diiodo-2′-methylsalicylanilide
N-[5-Chloro-4-(4-chloro-α-cyanobenzyl)-2-methylphenyl]-2-hydroxy-3,5-diiodobenzamide
Closantel
N-(5-Chloro-4-((4-chlorophenyl)(cyano)methyl)-2-methylphenyl)-2-hydroxy-3,5-diiodobenzamide
N-[5-氯-4-(4-氯-α-氰基苄基)-2-甲基苯基]-2-羟基-3,5-二碘苯甲酰胺
氯氰碘柳胺
克罗散泰
CAS Number
57808-65-8
EC Number
260-967-1
MDL Number
MFCD00661151
PubChem SID
162036248
24860878
PubChem CID
42574

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.412189  H Acceptors
H Donor LogD (pH = 5.5) 7.6637616 
LogD (pH = 7.4) 6.718238  Log P 7.7134523 
Molar Refractivity 139.9046 cm3 Polarizability 52.6206 Å3
Polar Surface Area 73.12 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
RTECS
CV2444250 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H413 expand Show data source
GHS Precautionary statements
P301 + P310 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Target
Others expand Show data source
Purity
95+% expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
Salt Data
Free Base expand Show data source
Empirical Formula (Hill Notation)
C22H14Cl2I2N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 34093 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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