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140413-44-1 molecular structure
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2-chloro-4,6-dimethylpyridine-3-carboxamide

ChemBase ID: 53932
Molecular Formular: C8H9ClN2O
Molecular Mass: 184.62286
Monoisotopic Mass: 184.0403406
SMILES and InChIs

SMILES:
c1c(nc(c(c1C)C(=O)N)Cl)C
Canonical SMILES:
Cc1cc(C)c(c(n1)Cl)C(=O)N
InChI:
InChI=1S/C8H9ClN2O/c1-4-3-5(2)11-7(9)6(4)8(10)12/h3H,1-2H3,(H2,10,12)
InChIKey:
NNBAGQPBTCYTKF-UHFFFAOYSA-N

Cite this record

CBID:53932 http://www.chembase.cn/molecule-53932.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-4,6-dimethylpyridine-3-carboxamide
IUPAC Traditional name
2-chloro-4,6-dimethylpyridine-3-carboxamide
Synonyms
2-Chloro-4,6-dimethylnicotinamide
2-Chloro-4,6-dimethyl-nicotinamide
CAS Number
140413-44-1
MDL Number
MFCD00067869
PubChem SID
162058695
PubChem CID
597857

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.808439  H Acceptors
H Donor LogD (pH = 5.5) 1.0751461 
LogD (pH = 7.4) 1.0752276  Log P 1.0752271 
Molar Refractivity 48.4783 cm3 Polarizability 17.790033 Å3
Polar Surface Area 55.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
172 - 174°C expand Show data source
Partition Coefficient
1.204 expand Show data source
Hydrophobicity(logP)
0.403 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
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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