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MFCD13176624 molecular structure
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N-(2-chloro-3-methylpyridin-4-yl)-2,2-dimethylpropanamide

ChemBase ID: 50523
Molecular Formular: C11H15ClN2O
Molecular Mass: 226.7026
Monoisotopic Mass: 226.08729079
SMILES and InChIs

SMILES:
c1cnc(c(c1NC(=O)C(C)(C)C)C)Cl
Canonical SMILES:
O=C(C(C)(C)C)Nc1ccnc(c1C)Cl
InChI:
InChI=1S/C11H15ClN2O/c1-7-8(5-6-13-9(7)12)14-10(15)11(2,3)4/h5-6H,1-4H3,(H,13,14,15)
InChIKey:
WICFYEIKXTVWJR-UHFFFAOYSA-N

Cite this record

CBID:50523 http://www.chembase.cn/molecule-50523.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2-chloro-3-methylpyridin-4-yl)-2,2-dimethylpropanamide
IUPAC Traditional name
N-(2-chloro-3-methylpyridin-4-yl)-2,2-dimethylpropanamide
Synonyms
N-(2-Chloro-3-methylpyridin-4-yl)pivalamide
N-(2-Chloro-3-methylpyridin-4-yl)pivalamide
MDL Number
MFCD13176624
PubChem SID
162055286
PubChem CID
46318088

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 46318088 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.233677  H Acceptors
H Donor LogD (pH = 5.5) 3.130216 
LogD (pH = 7.4) 3.1304598  Log P 3.1304634 
Molar Refractivity 63.3738 cm3 Polarizability 23.540691 Å3
Polar Surface Area 41.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

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)
C11H15ClN2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000670 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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