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4-(N-Methyl-N-nitrosamino)-4-(3-pyridyl)butanal - 1.0mg/mL in Methanol, high purity , CAS No.64091-90-3

1 Citations

COA

Grade & Purity:

1.0mg/mL in Methanol

Cas Number: 64091-90-3
Molecular Weight: 207.23
PubChem CID: 62228

In stock

Item Number

N579186

Grouped product items
SKU	Size	Availability	Price	Qty
N579186-1ml	1ml	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$144.90
N579186-5ml	5ml	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$360.90

Basic Description

Synonyms	64091-90-3 \| 4-(N-Methyl-N-nitrosamino)-4-(3-pyridyl)butanal \| 4-(METHYLNITROSAMINO)-4-(3-PYRIDYL)BUTANAL \| N-methyl-N-(4-oxo-1-pyridin-3-ylbutyl)nitrous amide \| 921VK962LT \| BRN 0396208 \| 3-Pyridinebutanal, gamma-(methylnitrosoamino)- \| UNII-921VK962LT \| gamma-(Methylni
Specifications & Purity	1.0mg/mL in Methanol
Storage Temp	Protected from light,Store at -20°C,Argon charged
Shipped In	Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available.
Product Description	Application: A tobacco smoke-derived nitrosamine which is activated by multiple human cytochrome P 450s including the polymorphic human cytochrome P 4502D6

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Pyridines and derivatives

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Pyridines and derivatives
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Pyridines and derivatives
Alternative Parents	Heteroaromatic compounds Alpha-hydrogen aldehydes Organic N-nitroso compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Pyridine - Alpha-hydrogen aldehyde - Heteroaromatic compound - Organic n-nitroso compound - Organic nitroso compound - Azacycle - Aldehyde - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as pyridines and derivatives. These are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

IUPAC Name	N-methyl-N-(4-oxo-1-pyridin-3-ylbutyl)nitrous amide
INCHI	InChI=1S/C10H13N3O2/c1-13(12-15)10(5-3-7-14)9-4-2-6-11-8-9/h2,4,6-8,10H,3,5H2,1H3
InChIKey	FRJHUNPWTKLYGL-UHFFFAOYSA-N
Smiles	CN(C(CCC=O)C1=CN=CC=C1)N=O
Isomeric SMILES	CN(C(CCC=O)C1=CN=CC=C1)N=O
Molecular Weight	207.23
Reaxy-Rn	396208
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=396208&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Sensitivity	Sensitive to air and light
Molecular Weight	207.230 g/mol
XLogP3	0.400
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	207.101 Da
Monoisotopic Mass	207.101 Da
Topological Polar Surface Area	62.600 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	211.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

Citations of This Product

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