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(±)-Cotinine-(methyl-d₃) - 99 atom% D, high purity , CAS No.110952-70-0

COA

Grade & Purity:

≥98%(CP),≥99 atom% D

Cas Number: 110952-70-0
Molecular Weight: 179.23
MDL number: MFCD00083283
PubChem CID: 16213423

In stock

Item Number

C474117

Grouped product items
SKU	Size	Availability	Price	Qty
C474117-10mg	10mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$139.90

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Metabolite (5307) Stable Isotopes (128)

Basic Description

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,
Specifications & Purity	≥98%(CP),≥99 atom% D
Storage Temp	Store at 2-8°C,Protected from light,Argon charged
Shipped In	Wet ice This product requires cold chain shipping. Ground and other economy services are not available.

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 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
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
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

Names and Identifiers

IUPAC Name	5-pyridin-3-yl-1-(trideuteriomethyl)pyrrolidin-2-one
INCHI	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
InChIKey	UIKROCXWUNQSPJ-FIBGUPNXSA-N
Smiles	[2H]C([2H])([2H])N1C(CCC1=O)c2cccnc2
Isomeric SMILES	[2H]C([2H])([2H])N1C(CCC1=O)C2=CN=CC=C2
WGK Germany	3
Alternate CAS	15569-85-4（Unlabeled）
Molecular Weight	179.23
Reaxy-Rn	141449
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=141449&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Sensitivity	Moisture and light sensitive
Melt Point(°C)	40-42 °C
Molecular Weight	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 Å²
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

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