(±)-Cotinine-(methyl-d₃) - ≥98%(CP),≥99 atom% D , CAS No.110952-70-0

CAS: 110952-70-0 Cat. No.: C474117 Summenformel: C₁₀D₃H₉N₂O Molekulargewicht: 179.23 EG-Nummer: 621-469-3

GRADE & PURITY ≥98%(CP),≥99 atom% D

Synonyms

5-pyridin-3-yl-1-(trideuteriomethyl)pyrrolidin-2-one | (+/-)-Cotinine-d3 (N-methyl-d3) | (Rac)-Cotinine-d3 | 1-Methyl-d3-5-(3-pyridyl)pyrrolidin-2-one | rac-Cotinine-D3 1.0 mg/ml in Methanol | 1-(?H?)methyl-5-(pyridin-3-yl)pyrrolidin-2-one | Discontinued,

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyme

5-pyridin-3-yl-1-(trideuteriomethyl)pyrrolidin-2-one | (+/-)-Cotinine-d3 (N-methyl-d3) | (Rac)-Cotinine-d3 | 1-Methyl-d3-5-(3-pyridyl)pyrrolidin-2-one | rac-Cotinine-D3 1.0 mg/ml in Methanol | 1-(?H?)methyl-5-(pyridin-3-yl)pyrrolidin-2-one | Discontinued,

Spezifikationen & Reinheit

≥98%(CP),≥99 atom% D

Storage

Store at 2-8°C,Protected from light,Argon charged

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥98%(CP),≥99 atom% D

Namen und Kennungen

• Pubchem Sid: 528753457
• Kanonisches Lächeln: [2H]C([2H])([2H])N1C(CCC1=O)c2cccnc2
• IUPAC Name: 5-pyridin-3-yl-1-(trideuteriomethyl)pyrrolidin-2-one
• InChIKey: UIKROCXWUNQSPJ-FIBGUPNXSA-N
• INCHI: 1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/i1D3
• Isomere SMILES: [2H]C([2H])([2H])N1C(CCC1=O)C2=CN=CC=C2
• WGK Deutschland: 3
• Alternative CAS-Nummer: 15569-85-4（Unlabeled）
• Molekulargewicht: 179.23
• Reaxy-Rn: 141449
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=141449&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: 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 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 - Lactam - Carboxamide group - Carboxylic acid derivative - Azacycle - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Beschreibung: 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: 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

Chemische und physikalische Eigenschaften

• Empfindlichkeit: Moisture and light sensitive
• Schmelzpunkt (°C): 40-42 °C
• Molekulargewicht: 179.230 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 179.114 Da
• Monoisotopic Mass: 179.114 Da
• Topological Polar Surface Area: 33.200 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 205.000
• Isotope Atom Count: 3
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1