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69980-24-1 molecular structure
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3-[1-(2H3)methylpyrrolidin-2-yl]pyridine

ChemBase ID: 151014
Molecular Formular: C10H14N2
Molecular Mass: 162.23156
Monoisotopic Mass: 162.11569846
SMILES and InChIs

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

Cite this record

CBID:151014 http://www.chembase.cn/molecule-151014.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
69980-24-1
MDL Number
MFCD00190489
PubChem SID
162245173
24872452
PubChem CID
10630878

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10630878 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.9628259  LogD (pH = 7.4) -0.31012845 
Log P 1.1625347  Molar Refractivity 49.655 cm3
Polarizability 19.449352 Å3 Polar Surface Area 16.13 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Chloroform expand Show data source
Ethyl Acetate expand Show data source
Apperance
Pale Yellow Oil expand Show data source
Boiling Point
247 °C/745 mmHg(lit.) expand Show data source
42°C/0.5 mm expand Show data source
Density
1.029 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.5265(lit.) expand Show data source
Mass Shift
M+3 expand Show data source
Storage Condition
Refrigerator expand Show data source
Storage Warning
May Turn Brown on Exposure to Light or Air expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Highly toxic Highly toxic (T+) expand Show data source
UN Number
1654 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
25-27-51/53 expand Show data source
Safety Statements
36/37-45-61 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H310 expand Show data source
GHS Precautionary statements
P280-P301 + P310-P302 + P350-P310 expand Show data source
RID/ADR
UN 1654 6.1/PG 2 expand Show data source
Isotopic Purity
99 atom % D expand Show data source
Certificate of Analysis
Download expand Show data source
Mol. Weight
mol wt 165.22 by atom % calculation expand Show data source
Empirical Formula (Hill Notation)
C10D3H11N2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 489077 external link
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 external link
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

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • 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)
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PATENTS

PATENTS

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INTERNET

INTERNET

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