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764661-24-7 molecular structure
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4-[methyl(nitroso)amino]-1-[(2H4)pyridin-3-yl]butan-1-one

ChemBase ID: 174136
Molecular Formular: C10H13N3O2
Molecular Mass: 207.22912
Monoisotopic Mass: 207.10077667
SMILES and InChIs

SMILES:
c1ccncc1C(=O)CCCN(C)N=O
Canonical SMILES:
O=NN(CCCC(=O)c1cccnc1)C
InChI:
InChI=1S/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3
InChIKey:
FLAQQSHRLBFIEZ-UHFFFAOYSA-N

Cite this record

CBID:174136 http://www.chembase.cn/molecule-174136.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[methyl(nitroso)amino]-1-[(2H4)pyridin-3-yl]butan-1-one
IUPAC Traditional name
4-[methyl(nitroso)amino]-1-[(2H4)pyridin-3-yl]butan-1-one
Synonyms
4-(N-Methyl-N-nitrosamino)-1-(3-pyridyl-d4)-1-butanone
NNK-d4
4-(Methylnitrosamino)-1-(3-pyridyl-d4)-1-butanone
CAS Number
764661-24-7
PubChem SID
164230046
PubChem CID
12147167

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M325751 external link Add to cart
PubChem 12147167 external link
Data Source Data ID Price
TRC
M325751 external link Add to cart Please log in.
Data Source Data ID
PubChem 12147167 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.470998  H Acceptors
H Donor LogD (pH = 5.5) 0.5703659 
LogD (pH = 7.4) 0.57872987  Log P 0.5788377 
Molar Refractivity 57.2497 cm3 Polarizability 21.209179 Å3
Polar Surface Area 62.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
Off-White to Pale Yellow Solid expand Show data source
Melting Point
58-60°C expand Show data source
Storage Condition
Amber Vial, -20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M325751 external link
Labelled NNK (M325750). This compound was present in the highest concentrations in smokeless tobacco out of the nitrosamines identified. It is likely to be important in the etiology of cancers of the lung, oral cavity, and pancreas in people who use taba

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Koenigs, L., et al.: Drug Metab. Dispos., 25, 1407 (1997)
  • • Gu, J., et al.: Toxicol. Appl. Pharmacol., 165, 158 (1997)
  • • Jalas, J., et al.: Chem. Res. Toxicol., 18, 95 (1997)
  • • Zhu, L., et al.: Drug Metab. Dispos., 34, 1672 (1997)
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PATENTS

PATENTS

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INTERNET

INTERNET

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