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168428-76-0 molecular structure
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4-chloro-N,N-bis(propan-2-yl)pyridine-2-carboxamide

ChemBase ID: 29713
Molecular Formular: C12H17ClN2O
Molecular Mass: 240.72918
Monoisotopic Mass: 240.10294085
SMILES and InChIs

SMILES:
c1cnc(cc1Cl)C(=O)N(C(C)C)C(C)C
Canonical SMILES:
CC(N(C(=O)c1nccc(c1)Cl)C(C)C)C
InChI:
InChI=1S/C12H17ClN2O/c1-8(2)15(9(3)4)12(16)11-7-10(13)5-6-14-11/h5-9H,1-4H3
InChIKey:
VMNWYVODDVOFPF-UHFFFAOYSA-N

Cite this record

CBID:29713 http://www.chembase.cn/molecule-29713.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-N,N-bis(propan-2-yl)pyridine-2-carboxamide
IUPAC Traditional name
4-chloro-N,N-diisopropylpyridine-2-carboxamide
Synonyms
4-Chloro-N,N-diisopropylpicolinamide
4-Chloro-N,N-diisopropylpicolinamide
CAS Number
168428-76-0
MDL Number
MFCD08705678
PubChem SID
160993020
PubChem CID
11299458

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5902252  LogD (pH = 7.4) 2.5902267 
Log P 2.590227  Molar Refractivity 65.5405 cm3
Polarizability 25.199623 Å3 Polar Surface Area 33.2 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
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C12H17ClN2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000422 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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