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

CAS: 34834-67-8 Cat. No.: T331682 Formule: C₁₀H₁₂N₂O₂ Poids moléculaire: 192.21 Numéro CE: 803-421-5

QUALITÉ & PURETÉ ≥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

Vue d’ensemble

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

Spécifications

Synonymes

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

Spécifications et pureté

≥95%

Conditions de stockage de stockage

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

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥95%

Propriétés du produit

pKa

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

Noms et identifiants

Sourires canoniques

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

Isomères SMILES

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

Poids moléculaire

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
    • Classe Pyridines and derivatives
      • Subclass Pyrrolidinylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Description: 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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Soluble in chloroform, water, and methanol.
• Sensibilité: Light sensitive；Hygroscopic
• Indice de réfraction: n20D1.59 (Predicted)
• Rotation spécifique [α]: α20/D +43.5°, c = 0.4 in methanol
• Point d'ébullition (°C): ~416.5° C at 760 mmHg (Predicted)
• Point de fusion (°C): 108-109° C
• Poids moléculaire: 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

Foire aux questions

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.