3-[1-(2H3)methylpyrrolidin-2-yl]pyridine

• ChemBase ID: 151014
• Molecular Formular: C10H14N2
• Molecular Mass: 162.23156
• Monoisotopic Mass: 162.11569846
• SMILES: CN1CCCC1c1cccnc1
• Canonical SMILES: CN1CCCC1c1cccnc1
• InChI: 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
• InChIKey: SNICXCGAKADSCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(^2H₃)methylpyrrolidin-2-yl]pyridine
• IUPAC Traditional name: 3-[1-(^2H₃)methylpyrrolidin-2-yl]pyridine
• Synonyms: DL-Nicotine-(methyl-d3); 3-[1-(Methyl-d3)-2-pyrrolidinyl]pyridine; (±)-Nicotine-d3; (±)-3-[1-(Methyl-d3)-2-pyrrolidinyl)pyridine; (R,S)-Nicotine-d3; 1-(Methyl-d3)-2-(3-pyridyl)pyrrolidine; DL-Nicotine-d3; rac-Nicotine-d3; DL-尼古丁-甲基-d3

Database IDs

• CAS Number: 69980-24-1
• MDL Number: MFCD00190489
• PubChem SID: 24872452; 162245173
• PubChem CID: 10630878

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.9628259
• LogD (pH = 7.4): -0.31012845
• Log P: 1.1625347
• Molar Refractivity: 49.655 cm^3
• Polarizability: 19.449352 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Ethyl Acetate
• Apperance: Pale Yellow Oil
• Boiling Point: 247 °C/745 mmHg(lit.); 42°C/0.5 mm
• Density: 1.029 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5265(lit.)
• Mass Shift: M+3

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: May Turn Brown on Exposure to Light or Air
• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 1654
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 25-27-51/53
• Safety Statements: 36/37-45-61
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H310
• GHS Precautionary statements: P280-P301 + P310-P302 + P350-P310
• RID/ADR: UN 1654 6.1/PG 2

Product Information

• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 165.22 by atom % calculation
• Empirical Formula (Hill Notation): C10D3H11N2

DETAILS

Sigma Aldrich - 489077

Packaging
50 mg in ampule
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 - N412425

Labelled rac-Nicotine (N412420). Nicotine is an alkaloid isolated from plants. Nicotine is an active stimulant, having both addictive and carcinogenic properties. Nicotine can be absorbed through the alimentary canal, respiratory tract and intact skin. Ni

REFERENCES

• Ferretti, G., et al.: J. Med. Chem., 45, 4724 (2002)
• Guillen, M., et al.: J. Agric. Food Chem., 53, 1093 (2002)
• Ramunno, A., et al.: Bioorg. Med. Chem. Lett., 15, 3237 (2002)
• Alburges, M., et al.: Eur. J. Pharmacol., 573, 124 (2002)