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1142192-00-4 molecular structure
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tert-butyl N-{[6-chloro-5-(2,2-dimethylpropanamido)pyridin-2-yl]methyl}carbamate

ChemBase ID: 32983
Molecular Formular: C16H24ClN3O3
Molecular Mass: 341.83306
Monoisotopic Mass: 341.15061932
SMILES and InChIs

SMILES:
c1c(nc(c(c1)NC(=O)C(C)(C)C)Cl)CNC(=O)OC(C)(C)C
Canonical SMILES:
O=C(OC(C)(C)C)NCc1ccc(c(n1)Cl)NC(=O)C(C)(C)C
InChI:
InChI=1S/C16H24ClN3O3/c1-15(2,3)13(21)20-11-8-7-10(19-12(11)17)9-18-14(22)23-16(4,5)6/h7-8H,9H2,1-6H3,(H,18,22)(H,20,21)
InChIKey:
FNXWDMLQFVZMRQ-UHFFFAOYSA-N

Cite this record

CBID:32983 http://www.chembase.cn/molecule-32983.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-{[6-chloro-5-(2,2-dimethylpropanamido)pyridin-2-yl]methyl}carbamate
IUPAC Traditional name
tert-butyl N-{[6-chloro-5-(2,2-dimethylpropanamido)pyridin-2-yl]methyl}carbamate
Synonyms
tert-Butyl (6-chloro-5-pivalamidopyridin-2-yl)methylcarbamate
tert-Butyl (6-chloro-5-pivalamidopyridin-2-yl)-methylcarbamate
tert-Butyl (6-chloro-5-pivalamidopyridin-2-yl)methylcarbamate
CAS Number
1142192-00-4
MDL Number
MFCD11857729
PubChem SID
160996290
PubChem CID
46736853

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 46736853 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.614355  H Acceptors
H Donor LogD (pH = 5.5) 3.3163788 
LogD (pH = 7.4) 3.3163545  Log P 3.3163798 
Molar Refractivity 91.1568 cm3 Polarizability 34.776833 Å3
Polar Surface Area 80.32 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)
C16H24ClN3O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000593 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

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