NNK-d4 - ≥99% , CAS No.764661-24-7

CAS: 764661-24-7 Cat. No.: N650871 分子式: C₁₀H₉D₄N₃O₂ 分子量: 211.25 EC番号: 881-739-3

GRADE & PURITY ≥99%

Synonyms

4-(Methylnitrosamino)-1-(3-pyridyl-d4)-1-butanone (0.1 mg/mL in Methanol) | NNK-d4 | AS-68313 | 4-[METHYL(NITROSO)AMINO]-1-[(2,4,5,6-(2)H?)PYRIDIN-3-YL]BUTAN-1-ONE | DTXSID50478553 | 4-(Methylnitrosamino)-1-(3-pyridyl-d4)-1-butanone | N-Methyl-N-(4-oxo-4-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

NNK-d 4 is the deuterium labeled NNK.

In Vitro

Stable heavy isotopes of hydrogen, carbon, and other elements have been incorporated into drug molecules, largely as tracers for quantitation during the drug development process. Deuteration has gained attention because of its potential to affect the pharmacokinetic and metabolic profiles of drugs. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

Specifications

同義語

4-(Methylnitrosamino)-1-(3-pyridyl-d4)-1-butanone (0.1 mg/mL in Methanol) | NNK-d4 | AS-68313 | 4-[METHYL(NITROSO)AMINO]-1-[(2,4,5,6-(2)H?)PYRIDIN-3-YL]BUTAN-1-ONE | DTXSID50478553 | 4-(Methylnitrosamino)-1-(3-pyridyl-d4)-1-butanone | N-Methyl-N-(4-oxo-4-

仕様と純度

≥99%

生化学的・生理学的メカニズム

NNK-d 4 is the deuterium labeled NNK.

保管条件

Store at -20°C

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

≥99%

名前と識別子

• カノニカル・スマイル: CN(CCCC(=O)C1=CN=CC=C1)N=O
• IUPAC Name: N-methyl-N-[4-oxo-4-(2,4,5,6-tetradeuteriopyridin-3-yl)butyl]nitrous amide
• InChIKey: FLAQQSHRLBFIEZ-MNYIHESISA-N
• INCHI: 1S/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3/i2D,4D,6D,8D
• 異性体SMILES: [2H]C1=C(C(=C(N=C1[2H])[2H])C(=O)CCCN(C)N=O)[2H]
• 分子量: 211.25
• Reaxy-Rn: 3548355
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3548355&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 分類 Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Aryl alkyl ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 分類: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones
• Direct Parent: Aryl alkyl ketones
• Alternative Parents: Pyridines and derivatives Heteroaromatic compounds Organic N-nitroso compounds Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl alkyl ketone - Pyridine - Heteroaromatic compound - Organic n-nitroso compound - Organic nitroso compound - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
• External Descriptors: Not available

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

化学的性質と物理的性質

• 分子量: 211.250 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 211.126 Da
• Monoisotopic Mass: 211.126 Da
• Topological Polar Surface Area: 62.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 221.000
• Isotope Atom Count: 4
• 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