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1040068-06-1 molecular structure
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2-chloro-N-(2-chloro-4-methylphenyl)pyridine-4-carboxamide

ChemBase ID: 299868
Molecular Formular: C13H10Cl2N2O
Molecular Mass: 281.1373
Monoisotopic Mass: 280.01701831
SMILES and InChIs

SMILES:
Cc1ccc(c(c1)Cl)NC(=O)c1ccnc(c1)Cl
Canonical SMILES:
Cc1ccc(c(c1)Cl)NC(=O)c1ccnc(c1)Cl
InChI:
InChI=1S/C13H10Cl2N2O/c1-8-2-3-11(10(14)6-8)17-13(18)9-4-5-16-12(15)7-9/h2-7H,1H3,(H,17,18)
InChIKey:
WCYSDYWLSXIWHN-UHFFFAOYSA-N

Cite this record

CBID:299868 http://www.chembase.cn/molecule-299868.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-N-(2-chloro-4-methylphenyl)pyridine-4-carboxamide
IUPAC Traditional name
2-chloro-N-(2-chloro-4-methylphenyl)pyridine-4-carboxamide
Synonyms
2-Chloro-N-(2-chloro-4-methylphenyl)isonicotinamide
2-Chloro-N-(2-chloro-4-methylphenyl)pyridine-4-carboxamide
CAS Number
1040068-06-1
MDL Number
MFCD11540597
PubChem SID
180685399
PubChem CID
28879769

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 28879769 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.06327  H Acceptors
H Donor LogD (pH = 5.5) 3.789146 
LogD (pH = 7.4) 3.7891371  Log P 3.7891462 
Molar Refractivity 75.1467 cm3 Polarizability 27.645962 Å3
Polar Surface Area 41.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-62 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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