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110952-70-0 molecular structure
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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 and InChIs

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

Cite this record

CBID:151788 http://www.chembase.cn/molecule-151788.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
110952-70-0
MDL Number
MFCD00083283
PubChem SID
162245935
24872442
PubChem CID
16213423

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16213423 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.14203912  LogD (pH = 7.4) 0.20968148 
Log P 0.21063453  Molar Refractivity 49.2805 cm3
Polarizability 19.111336 Å3 Polar Surface Area 33.2 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethanol expand Show data source
Water expand Show data source
Apperance
White Crystalline Solid expand Show data source
White to Off-White Low Melting Solid expand Show data source
Melting Point
40-42 °C(lit.) expand Show data source
48-50°C expand Show data source
Boiling Point
250 °C/150 mmHg(lit.) expand Show data source
Mass Shift
M+3 expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) 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
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Isotopic Purity
99 atom % D expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C10D3H9N2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 488976 external link
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 external link
A labelled major metabolite of Nicotine in humans. Carcinogen.
Toronto Research Chemicals - C725005 external link
A labelled major metabolite of nicotine in humans. Carcinogen.

REFERENCES

REFERENCES

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

PATENTS

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INTERNET

INTERNET

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