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1021339-24-1 molecular structure
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2-chloro-4-(2,2-dimethylpropanamido)pyridine-3-carboxylic acid

ChemBase ID: 29711
Molecular Formular: C11H13ClN2O3
Molecular Mass: 256.68552
Monoisotopic Mass: 256.06146997
SMILES and InChIs

SMILES:
c1cnc(c(c1NC(=O)C(C)(C)C)C(=O)O)Cl
Canonical SMILES:
O=C(C(C)(C)C)Nc1ccnc(c1C(=O)O)Cl
InChI:
InChI=1S/C11H13ClN2O3/c1-11(2,3)10(17)14-6-4-5-13-8(12)7(6)9(15)16/h4-5H,1-3H3,(H,15,16)(H,13,14,17)
InChIKey:
FOGOGWIZSINXEC-UHFFFAOYSA-N

Cite this record

CBID:29711 http://www.chembase.cn/molecule-29711.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-4-(2,2-dimethylpropanamido)pyridine-3-carboxylic acid
IUPAC Traditional name
2-chloro-4-(2,2-dimethylpropanamido)pyridine-3-carboxylic acid
Synonyms
2-Chloro-4-pivalamidonicotinic acid
2-Chloro-4-pivalamidonicotinic acid
CAS Number
1021339-24-1
MDL Number
MFCD09965898
PubChem SID
160993018
PubChem CID
26076334

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 26076334 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8189123  H Acceptors
H Donor LogD (pH = 5.5) 1.2394043 
LogD (pH = 7.4) -0.32958516  Log P 2.924625 
Molar Refractivity 65.5888 cm3 Polarizability 24.224422 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)
C11H13ClN2O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000420 external link
Other Notes
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Legal Information
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REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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