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

CAS: 55557-02-3 Cat. No.: N341674 Summenformel: C₇H₁₀N₂O₃ Molekulargewicht: 170.17 EG-Nummer: 892-562-6

GRADE & PURITY ≥95%

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

Storage

Store at 2-8°C

Shipped In

Wet ice

Übersicht

N-Nitrosoguvacoline is a standard for the determination of Nitrosamine in tobacco smoke.

Specifications

Synonyme

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

Spezifikationen & Reinheit

≥95%

Storage

Store at 2-8°C

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥95%

Namen und Kennungen

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

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Klasse: 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
• Beschreibung: 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

Data sources

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in Chloroform and Water
• Molekulargewicht: 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 Ų
• 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

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 55557-02-3, the molecular formula is C7H10N2O3, and the molecular weight is 170.17 g/mol. InChIKey NXEUEKXJAAVKCT-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.