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

CAS: 34834-67-8 Cat. No.: T331682 분자식: C₁₀H₁₂N₂O₂ 분자량: 192.21 EC 번호: 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

개요

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

Specifications

동의어

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

사양 및 순도

≥95%

보관 조건

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

배송

Ice chest + Ice pads

이 제품은 콜드 체인 배송이 필요합니다.지상 및 기타 경제 서비스는 사용할 수 없습니다.

순수함

≥95%

제품 특성

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

이름과 식별자

• 정식 스마일: 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
• 이성체 SMILES: CN1[C@@H](C[C@H](C1=O)O)C2=CN=CC=C2
• 분자량: 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
    • 분류 Pyridines and derivatives
      • Subclass Pyrrolidinylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Soluble in chloroform, water, and methanol.
• 감도: Light sensitive；Hygroscopic
• 굴절률: n20D1.59 (Predicted)
• 특정 회전[α]: α20/D +43.5°, c = 0.4 in methanol
• 끓는점(°C): ~416.5° C at 760 mmHg (Predicted)
• 녹는점(°C): 108-109° C
• 분자량: 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

자주 묻는 질문

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.