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86270-92-0 molecular structure
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4-[(2H3)methyl(nitroso)amino]-1-(pyridin-3-yl)butan-1-one

ChemBase ID: 157165
Molecular Formular: C10H13N3O2
Molecular Mass: 207.22912
Monoisotopic Mass: 207.10077667
SMILES and InChIs

SMILES:
CN(CCCC(=O)c1cccnc1)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:157165 http://www.chembase.cn/molecule-157165.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(2H3)methyl(nitroso)amino]-1-(pyridin-3-yl)butan-1-one
IUPAC Traditional name
4-[(2H3)methyl(nitroso)amino]-1-(pyridin-3-yl)butan-1-one
Synonyms
NNK-d3
4-(Methyl-d3-nitrosoamino)-1-(3-pyridinyl)-1-butanone
4-(Methyl-d3-nitrosamino)-1-(3-pyridyl)-1-butanone
4-[(N-Methyl-d3)-N-nitrosamino]-1-(3-pyridyl)-1-butanone
4-(Methyl-d3-nitrosamino)-1-(3-pyridyl)-1-butanone
4-(甲基-d3-亚硝氨基)-1-(3-吡啶基)-1-丁酮
4-(甲基-d3-亚硝氨基)-1-(3-吡啶基)-1-丁酮
CAS Number
86270-92-0
MDL Number
MFCD03425609
PubChem SID
162251302
PubChem CID
6913511

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6913511 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 21.183964 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
Dichloromethane expand Show data source
DMF expand Show data source
DMSO expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Beige Solid expand Show data source
Melting Point
60-62°C expand Show data source
Mass Shift
M+3 expand Show data source
Storage Condition
Amber vial, -20°C Freezer expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-43 expand Show data source
Safety Statements
36/37 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H317 expand Show data source
GHS Precautionary statements
P280-P301 + P310 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
≥99.0% (HPLC) expand Show data source
Grade
analytical standard expand Show data source
Certificate of Analysis
Download expand Show data source
Suitability
corresponds for LC-MS expand Show data source
Empirical Formula (Hill Notation)
C10D3H10N3O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 49578 external link
General description
Standard for Supelco MIP SPE cartridges. For more information request Supelco Literature T407075, T706031
Toronto Research Chemicals - M325752 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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