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N-Nitrosoguvacoline - 95%, high purity , CAS No.55557-02-3

COA

Grade & Purity:

≥95%

Cas Number: 55557-02-3
Molecular Weight: 170.17
PubChem CID: 62103

In stock

Item Number

N341674

Grouped product items
SKU	Size	Availability	Price	Qty
N341674-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$639.90

a standard for the determination of Nitrosamine in tobacco smoke.

View related series

Nitrosamine Reference Materials (1)

Basic Description

Synonyms	1-Nitroso-1,2,5,6-tetrahydronicotinic acid methyl ester \| BRN 0391077 \| DTXSID6021038 \| Nicotinic acid, 1,2,5,6-tetrahydro-1-nitroso-, methyl ester \| methyl 1-nitroso-3,6-dihydro-2H-pyridine-5-carboxylate \| methyl 1-nitroso-1,2,5,6-tetrahydropyridine-3-ca
Specifications & Purity	≥95%
Storage Temp	Store at 2-8°C
Shipped In	Wet ice This product requires cold chain shipping. Ground and other economy services are not available.
Product Description	N-Nitrosoguvacoline is a standard for the determination of Nitrosamine in tobacco smoke.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Alkaloids and derivatives

Kingdom	Organic compounds
Superclass	Alkaloids and derivatives
Class	Not available
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Alkaloids and derivatives
Alternative Parents	Hydropyridines Methyl esters Enoate esters Organic N-nitroso compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	Alkaloid or derivatives - Hydropyridine - Methyl ester - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Organic n-nitroso compound - Carboxylic acid ester - Carboxylic acid derivative - Organic nitroso compound - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Azacycle - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxide - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Aliphatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus.
External Descriptors	citraconoyl group
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

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	methyl 1-nitroso-3,6-dihydro-2H-pyridine-5-carboxylate
INCHI	InChI=1S/C7H10N2O3/c1-12-7(10)6-3-2-4-9(5-6)8-11/h3H,2,4-5H2,1H3
InChIKey	NXEUEKXJAAVKCT-UHFFFAOYSA-N
Smiles	COC(=O)C1=CCCN(C1)N=O
Isomeric SMILES	COC(=O)C1=CCCN(C1)N=O
Molecular Weight	170.17
Reaxy-Rn	391077
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=391077&ln=

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

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

Analytical Chart:

Chemical and Physical Properties

Solubility	Soluble in Chloroform and Water
Molecular Weight	170.170 g/mol
XLogP3	0.500
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	170.069 Da
Monoisotopic Mass	170.069 Da
Topological Polar Surface Area	59.000 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	225.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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