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NNK

CAT: 0013-GTR19155096-05Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19155096-05Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
NNK is a procarcinogen and a major tobacco-specific toxicant. It inhibits the expression of lysyl oxidase which is a tumor suppressor.
CAS Number
64091-91-4
Product Name Alternative
Nicotine-derived nitrosamine ketone
Purity
>98% (HPLC)
Solubility
DMSO:Soluble
Smiles
CN (CCCC (c1cnccc1) =O) N=O
Molecular Formula
C10H13N3O2
Molecular Weight
207.23
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

Chemical Information

4-(Methylnitrosamino)-1-(3-Pyridyl)-1-Butanone

4-(N-Nitrosomethylamino)-1-(3-pyridyl)1-butanone can cause cancer according to The World Health Organization's International Agency for Research on Cancer (IARC).

CAS Number64091-91-4
PubChem CID47289
IUPAC NameN-methyl-N-(4-oxo-4-pyridin-3-ylbutyl)nitrous amide
Molecular FormulaC10H13N3O2
Molecular Weight207.23
XLogP0.8
Topological Polar Surface Area62.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count15
Formal Charge0
Complexity221
SMILES
CN(CCCC(=O)C1=CN=CC=C1)N=O
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
Chemical Structure
2D Structure
2D structure of 4-(Methylnitrosamino)-1-(3-Pyridyl)-1-Butanone
CAS: 64091-91-4
CID: 47289
Formula: C10H13N3O2
MW: 207.23
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight207.23
XLogP30.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass207.100776666
Monoisotopic Mass207.100776666
Topological Polar Surface Area62.6 Ų
Heavy Atom Count15
Formal Charge0
Complexity221
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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