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1203499-02-8 molecular structure
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2-(2,2-dimethylpropanamido)-5-methylpyridine-3-carboxylic acid

ChemBase ID: 50547
Molecular Formular: C12H16N2O3
Molecular Mass: 236.26704
Monoisotopic Mass: 236.11609238
SMILES and InChIs

SMILES:
c1(cnc(c(c1)C(=O)O)NC(=O)C(C)(C)C)C
Canonical SMILES:
Cc1cnc(c(c1)C(=O)O)NC(=O)C(C)(C)C
InChI:
InChI=1S/C12H16N2O3/c1-7-5-8(10(15)16)9(13-6-7)14-11(17)12(2,3)4/h5-6H,1-4H3,(H,15,16)(H,13,14,17)
InChIKey:
RYMMSGYQBZNNID-UHFFFAOYSA-N

Cite this record

CBID:50547 http://www.chembase.cn/molecule-50547.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2,2-dimethylpropanamido)-5-methylpyridine-3-carboxylic acid
IUPAC Traditional name
2-(2,2-dimethylpropanamido)-5-methylpyridine-3-carboxylic acid
Synonyms
5-Methyl-2-pivalamidonicotinic acid
5-Methyl-2-pivalamidonicotinic acid
CAS Number
1203499-02-8
MDL Number
MFCD13563038
PubChem SID
162055310
PubChem CID
46318098

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 46318098 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1189876  H Acceptors
H Donor LogD (pH = 5.5) 1.6308209 
LogD (pH = 7.4) 0.013332682  Log P 2.8351166 
Molar Refractivity 65.0774 cm3 Polarizability 23.969627 Å3
Polar Surface Area 79.29 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)
C12H16N2O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000732 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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