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54864-84-5 molecular structure
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6-chloro-N-ethylpyridine-3-carboxamide

ChemBase ID: 57297
Molecular Formular: C8H9ClN2O
Molecular Mass: 184.62286
Monoisotopic Mass: 184.0403406
SMILES and InChIs

SMILES:
c1(C(=O)NCC)cnc(cc1)Cl
Canonical SMILES:
CCNC(=O)c1ccc(nc1)Cl
InChI:
InChI=1S/C8H9ClN2O/c1-2-10-8(12)6-3-4-7(9)11-5-6/h3-5H,2H2,1H3,(H,10,12)
InChIKey:
MKHJZQVGILNDFH-UHFFFAOYSA-N

Cite this record

CBID:57297 http://www.chembase.cn/molecule-57297.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-N-ethylpyridine-3-carboxamide
IUPAC Traditional name
6-chloro-N-ethylpyridine-3-carboxamide
Synonyms
6-chloro-N-ethylpyridine-3-carboxamide
6-Chloro-N-ethylnicotinamide
CAS Number
54864-84-5
MDL Number
MFCD00661428
PubChem SID
162062060
PubChem CID
819370

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 819370 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.782763  H Acceptors
H Donor LogD (pH = 5.5) 1.0109189 
LogD (pH = 7.4) 1.0109193  Log P 1.0109196 
Molar Refractivity 48.4909 cm3 Polarizability 17.923183 Å3
Polar Surface Area 41.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
136 - 138°C expand Show data source
Hydrophobicity(logP)
1.429 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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