trans-3′-Hydroxycotinine - ≥95% , CAS No.34834-67-8

CAS: 34834-67-8 Cat. No.: T331682 Fórmula: C₁₀H₁₂N₂O₂ Peso molecular: 192.21 Número EC: 803-421-5

CALIDAD & PUREZA ≥95%

Synonyms

trans-3-Hydroxycotinine | NSC14759 | (3R,5S)-3-hydroxy-1-methyl-5-(pyridin-3-yl)pyrrolidin-2-one | W-202428 | AKOS027384171 | Hydroxycotinine | SCHEMBL10893109 | UNII-H7LH47Y29A | H7LH47Y29A | Nicotine | Metabolites | Alkaloids | (3S-trans)-3-Hydroxycotin

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Descripción general

Trans-3'-Hydroxycotinine is the main nicotine metabolite detected in smokers urine.

Especificaciones

Sinónimos

trans-3-Hydroxycotinine | NSC14759 | (3R,5S)-3-hydroxy-1-methyl-5-(pyridin-3-yl)pyrrolidin-2-one | W-202428 | AKOS027384171 | Hydroxycotinine | SCHEMBL10893109 | UNII-H7LH47Y29A | H7LH47Y29A | Nicotine | Metabolites | Alkaloids | (3S-trans)-3-Hydroxycotin

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Protected from light,Store at -20°C,Argon charged

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥95%

Propiedades del producto

pKa

pKa: 13.02 (Predicted), pKa: 4.72 (Predicted)

Nombres e identificadores

Sonrisas canónicas

CN1[C@@H](C[C@H](C1=O)O)C2=CN=CC=C2

IUPAC Name

(3R,5S)-3-hydroxy-1-methyl-5-pyridin-3-ylpyrrolidin-2-one

InChIKey

XOKCJXZZNAUIQN-DTWKUNHWSA-N

INCHI

1S/C10H12N2O2/c1-12-8(5-9(13)10(12)14)7-3-2-4-11-6-7/h2-4,6,8-9,13H,5H2,1H3/t8-,9+/m0/s1

Isómeros SMILES

CN1[C@@H](C[C@H](C1=O)O)C2=CN=CC=C2

Peso molecular

192.21

Reaxy-Rn

9706656

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9706656&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridines and derivatives
      • Subclass Pyrrolidinylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: Pyrrolidinylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolidinylpyridines
• Alternative Parents: Alkaloids and derivatives Pyrrolidine-2-ones N-alkylpyrrolidines Tertiary carboxylic acid amides Heteroaromatic compounds Secondary alcohols Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrrolidinylpyridine - Alkaloid or derivatives - Pyrrolidone - 2-pyrrolidone - N-alkylpyrrolidine - Pyrrolidine - Tertiary carboxylic acid amide - Heteroaromatic compound - Carboxamide group - Lactam - Secondary alcohol - Carboxylic acid derivative - Azacycle - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Alcohol - Carbonyl group - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrrolidinylpyridines. These are compounds containing a pyrrolidinylpyridine ring system, which consists of a pyrrolidine ring linked to a pyridine ring.
• External Descriptors: pyrrolidine alkaloid - pyridines - pyrrolidin-2-ones - N-alkylpyrrolidine

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in chloroform, water, and methanol.
• Sensibilidad: Light sensitive；Hygroscopic
• Índice de refracción: n20D1.59 (Predicted)
• Rotación específica [α]: α20/D +43.5°, c = 0.4 in methanol
• Punto de ebullición (°C): ~416.5° C at 760 mmHg (Predicted)
• Punto de fusión (°C): 108-109° C
• Peso molecular: 192.210 g/mol
• XLogP3: -0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 192.09 Da
• Monoisotopic Mass: 192.09 Da
• Topological Polar Surface Area: 53.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 232.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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

Preguntas frecuentes

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 is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

How should this product be stored?

Store at ?20 °C, protected from light, under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

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

The CAS Number is 34834-67-8, the molecular formula is C10H12N2O2, and the molecular weight is 192.21 g/mol. InChIKey XOKCJXZZNAUIQN-DTWKUNHWSA-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.