DL-Nicotine-(methyl-d₃) - ≥99 atom% D,≥98% , CAS No.69980-24-1

CAS: 69980-24-1 Cat. No.: D474156 Molecular Weight: 165.26 EC Number: 689-510-8

GRADE & PURITY ≥99 atom% D,≥98%

Synonyms

1-Methyl-d3-2-(3-pyridyl)-pyrrolidine | rac-Nicotine-d3 | Pyridine,3-[1-(methyl-d3)-2-pyrrolidinyl]-(9ci) | 3-[1-(?H?)methylpyrrolidin-2-yl]pyridine | DTXSID80442666 | (+/-)-Nicotine-d3 (N-methyl-d3) | A935320 | (+/-)-Nicotine-methyl-d3 | ()-Nicotine-d3 (

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

1-Methyl-d3-2-(3-pyridyl)-pyrrolidine | rac-Nicotine-d3 | Pyridine, 3-[1-(methyl-d3)-2-pyrrolidinyl]-(9ci) | 3-[1-(?H?)methylpyrrolidin-2-yl]pyridine | DTXSID80442666 | (+/-)-Nicotine-d3 (N-methyl-d3) | A935320 | (+/-)-Nicotine-methyl-d3 | ()-Nicotine-d3 (

Specifications & Purity

≥99 atom% D, ≥98%

Storage

Protected from light, Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99 atom% D, ≥98%

Names and Identifiers

• Pubchem Sid: 504765561
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765561
• Canonical Smiles: CN1CCCC1C2=CN=CC=C2
• IUPAC Name: 3-[1-(trideuteriomethyl)pyrrolidin-2-yl]pyridine
• InChIKey: SNICXCGAKADSCV-FIBGUPNXSA-N
• INCHI: 1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/i1D3
• Isomeric SMILES: [2H]C([2H])([2H])N1CCCC1C2=CN=CC=C2
• Alternate CAS: 22083-74-5（unlabelled）
• Molecular Weight: 165.26
• Reaxy-Rn: 82108
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=82108&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyrrolidinylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolidinylpyridines
• Alternative Parents: Alkaloids and derivatives Aralkylamines N-alkylpyrrolidines Heteroaromatic compounds Trialkylamines Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrrolidinylpyridine - Alkaloid or derivatives - Aralkylamine - N-alkylpyrrolidine - Heteroaromatic compound - Pyrrolidine - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - 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: 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

Chemical and Physical Properties

• Sensitivity: Light sensitive；Moisture sensitive；Heat sensitive
• Refractive Index: n20/D 1.5265 (lit.)
• Boil Point(°C): 247 °C/745 mmHg (lit.)
• Molecular Weight: 165.250 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 165.135 Da
• Monoisotopic Mass: 165.135 Da
• Topological Polar Surface Area: 16.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 147.000
• 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