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54957-84-5 molecular structure
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2-chloro-6-methylpyridine-3-carboxamide

ChemBase ID: 86611
Molecular Formular: C7H7ClN2O
Molecular Mass: 170.59628
Monoisotopic Mass: 170.02469053
SMILES and InChIs

SMILES:
n1c(ccc(c1Cl)C(=O)N)C
Canonical SMILES:
Cc1ccc(c(n1)Cl)C(=O)N
InChI:
InChI=1S/C7H7ClN2O/c1-4-2-3-5(7(9)11)6(8)10-4/h2-3H,1H3,(H2,9,11)
InChIKey:
QFRWKKWOCPTEKS-UHFFFAOYSA-N

Cite this record

CBID:86611 http://www.chembase.cn/molecule-86611.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-6-methylpyridine-3-carboxamide
IUPAC Traditional name
2-chloro-6-methylpyridine-3-carboxamide
Synonyms
2-chloro-6-methylnicotinamide
2-chloro-6-methylpyridine-3-carboxamide
CAS Number
54957-84-5
MDL Number
MFCD00173783
PubChem SID
162073727
PubChem CID
2799581

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2799581 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.4690695  H Acceptors
H Donor LogD (pH = 5.5) 0.56179804 
LogD (pH = 7.4) 0.56180894  Log P 0.5618057 
Molar Refractivity 43.4371 cm3 Polarizability 16.037523 Å3
Polar Surface Area 55.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.192 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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