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70-57-5 molecular structure
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5-methylpyridine-3-carboxamide

ChemBase ID: 235542
Molecular Formular: C7H8N2O
Molecular Mass: 136.15122
Monoisotopic Mass: 136.06366289
SMILES and InChIs

SMILES:
c1(C(=O)N)cc(cnc1)C
Canonical SMILES:
Cc1cc(cnc1)C(=O)N
InChI:
InChI=1S/C7H8N2O/c1-5-2-6(7(8)10)4-9-3-5/h2-4H,1H3,(H2,8,10)
InChIKey:
BCCUXBGEPLKSEX-UHFFFAOYSA-N

Cite this record

CBID:235542 http://www.chembase.cn/molecule-235542.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methylpyridine-3-carboxamide
IUPAC Traditional name
5-methylpyridine-3-carboxamide
Synonyms
5-Methylpyridine-3-carboxamide
5-Methylnicotinamide
5-methylpyridine-3-carboxamide
5-甲基烟酰氨
CAS Number
70-57-5
EC Number
000-000-0
MDL Number
MFCD05664041
Beilstein Number
4962976
PubChem SID
164291452
PubChem CID
65560

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 65560 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.47738  H Acceptors
H Donor LogD (pH = 5.5) 0.10378019 
LogD (pH = 7.4) 0.11943129  Log P 0.119635075 
Molar Refractivity 38.0207 cm3 Polarizability 14.037297 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
166-168°C expand Show data source
167 - 169°C expand Show data source
Hydrophobicity(logP)
0.293 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
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-P501A expand Show data source
Purity
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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