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

CAS: 34834-67-8 Cat. No.: T331682 分子式: C₁₀H₁₂N₂O₂ 分子量: 192.21 EC番号: 803-421-5

GRADE & PURITY ≥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

概要

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

Specifications

同義語

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

仕様と純度

≥95%

保管条件

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

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥95%

製品の性質

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

名前と識別子

• カノニカル・スマイル: 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
• 異性体SMILES: CN1[C@@H](C[C@H](C1=O)O)C2=CN=CC=C2
• 分子量: 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
    • 分類 Pyridines and derivatives
      • Subclass Pyrrolidinylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: 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
• 説明: 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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Soluble in chloroform, water, and methanol.
• 感度: Light sensitive；Hygroscopic
• 屈折率: n20D1.59 (Predicted)
• 比旋光度［α］: α20/D +43.5°, c = 0.4 in methanol
• 沸点（°C）: ~416.5° C at 760 mmHg (Predicted)
• 融点（°C）: 108-109° C
• 分子量: 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

よくある質問

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.