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54864-83-4 molecular structure
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6-chloro-N,N-dimethylpyridine-3-carboxamide

ChemBase ID: 143909
Molecular Formular: C8H9ClN2O
Molecular Mass: 184.62286
Monoisotopic Mass: 184.0403406
SMILES and InChIs

SMILES:
CN(C)C(=O)c1ccc(nc1)Cl
Canonical SMILES:
Clc1ccc(cn1)C(=O)N(C)C
InChI:
InChI=1S/C8H9ClN2O/c1-11(2)8(12)6-3-4-7(9)10-5-6/h3-5H,1-2H3
InChIKey:
BPMBBXCPGAFTCX-UHFFFAOYSA-N

Cite this record

CBID:143909 http://www.chembase.cn/molecule-143909.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-N,N-dimethylpyridine-3-carboxamide
IUPAC Traditional name
6-chloro-N,N-dimethylpyridine-3-carboxamide
Synonyms
6-Chloro-N,N-dimethylnicotinamide
6-chloro-N,N-dimethylnicotinamide
6-chloro-N,N-dimethylpyridine-3-carboxamide
CAS Number
54864-83-4
MDL Number
MFCD08588286
PubChem SID
162238126
PubChem CID
12364231

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12364231 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.87778705  LogD (pH = 7.4) 0.87778765 
Log P 0.87778765  Molar Refractivity 48.639 cm3
Polarizability 17.92309 Å3 Polar Surface Area 33.2 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
67 - 69°C expand Show data source
Hydrophobicity(logP)
0.256 expand Show data source
MSDS Link
Download expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C8H9ClN2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00393 external link
Other Notes
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Legal Information
Product of ChemBridge Corp.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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