1-(2H3)methyl-5-(pyridin-3-yl)pyrrolidin-2-one

• ChemBase ID: 151788
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: CN1C(CCC1=O)c1cccnc1
• Canonical SMILES: O=C1CCC(N1C)c1cccnc1
• 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
• InChIKey: UIKROCXWUNQSPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(^2H₃)methyl-5-(pyridin-3-yl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(^2H₃)methyl-5-(pyridin-3-yl)pyrrolidin-2-one
• Synonyms: 1-(Methyl-d3)-5-(3-pyridinyl)-2-pyrrolidinone; (±)-Cotinine-(methyl-d3); (+/-)-1-(Methyl-d3)-5-(2-pyridinyl)-2-pyrrolidinone; (+/-)-Cotinine-d3; rac-Cotinine-d3see C725005; rac-Cotinine-d3; 1-(甲基-d3)-5-(3-吡啶基)-2-吡咯烷酮; (±)-可替宁-甲基-d3

Database IDs

• CAS Number: 110952-70-0
• MDL Number: MFCD00083283
• PubChem SID: 24872442; 162245935
• PubChem CID: 16213423

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.14203912
• LogD (pH = 7.4): 0.20968148
• Log P: 0.21063453
• Molar Refractivity: 49.2805 cm^3
• Polarizability: 19.111336 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethanol; Water
• Apperance: White Crystalline Solid; White to Off-White Low Melting Solid
• Melting Point: 40-42 °C(lit.); 48-50°C
• Boiling Point: 250 °C/150 mmHg(lit.)
• Mass Shift: M+3

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Isotopic Purity: 99 atom % D
• Empirical Formula (Hill Notation): C10D3H9N2O

DETAILS

Sigma Aldrich - 488976

Packaging
100 mg in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - C725002

A labelled major metabolite of Nicotine in humans. Carcinogen.

Toronto Research Chemicals - C725005

A labelled major metabolite of nicotine in humans. Carcinogen.

REFERENCES

• Frankenburg, V., et al.: J. Am. Chem. Soc., 79, 149 (1957)
• Thompson, J.A., et al.: J. Chromatog., 231, 53 (1957)
• Seeman, J.I., et al.: J. Org. Chem., 51, 1548 (1986)
• Sugasawa, S., et al.: Pharma. Bull., et al.: 2, 39 (1954)
• Thompson, J.A., et al.: J. Chromatog., 231, 53 (1954)
• Seeman, J.I., et al.: J. Org. Chem., 51, 1548 (1986)