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1142191-77-2 molecular structure
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N-[2-chloro-6-(prop-2-en-1-yl)pyridin-3-yl]-2,2-dimethylpropanamide

ChemBase ID: 32963
Molecular Formular: C13H17ClN2O
Molecular Mass: 252.73988
Monoisotopic Mass: 252.10294085
SMILES and InChIs

SMILES:
c1c(nc(c(c1)NC(=O)C(C)(C)C)Cl)CC=C
Canonical SMILES:
C=CCc1ccc(c(n1)Cl)NC(=O)C(C)(C)C
InChI:
InChI=1S/C13H17ClN2O/c1-5-6-9-7-8-10(11(14)15-9)16-12(17)13(2,3)4/h5,7-8H,1,6H2,2-4H3,(H,16,17)
InChIKey:
MCARBAQGMMBQKC-UHFFFAOYSA-N

Cite this record

CBID:32963 http://www.chembase.cn/molecule-32963.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[2-chloro-6-(prop-2-en-1-yl)pyridin-3-yl]-2,2-dimethylpropanamide
IUPAC Traditional name
N-[2-chloro-6-(prop-2-en-1-yl)pyridin-3-yl]-2,2-dimethylpropanamide
Synonyms
N-(6-Allyl-2-chloropyridin-3-yl)pivalamide
N-(6-Allyl-2-chloropyridin-3-yl)pivalamide
CAS Number
1142191-77-2
MDL Number
MFCD11857710
PubChem SID
160996270
PubChem CID
46736833

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 46736833 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 11.6274185  H Acceptors
H Donor LogD (pH = 5.5) 3.5895271 
LogD (pH = 7.4) 3.5895042  Log P 3.5895288 
Molar Refractivity 72.1961 cm3 Polarizability 27.058224 Å3
Polar Surface Area 41.99 Å2

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Empirical Formula (Hill Notation)
C13H17ClN2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000571 external link
Other Notes
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Legal Information
Product of Adesis

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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