Home > Compound List > Compound details
147732-31-8 molecular structure
click picture or here to close

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

ChemBase ID: 82335
Molecular Formular: C10H12N2O
Molecular Mass: 176.21508
Monoisotopic Mass: 176.09496301
SMILES and InChIs

SMILES:
N1(C(c2ccccn2)CCC1=O)C
Canonical SMILES:
O=C1CCC(N1C)c1ccccn1
InChI:
InChI=1S/C10H12N2O/c1-12-9(5-6-10(12)13)8-4-2-3-7-11-8/h2-4,7,9H,5-6H2,1H3
InChIKey:
MCWXBYVNZTVRNA-UHFFFAOYSA-N

Cite this record

CBID:82335 http://www.chembase.cn/molecule-82335.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-5-(pyridin-2-yl)pyrrolidin-2-one
IUPAC Traditional name
1-methyl-5-(pyridin-2-yl)pyrrolidin-2-one
Synonyms
o-Cotinine
1-Methyl-2-oxo-5-(pyridin-2-yl)pyrrolidine
1-Methyl-5-(pyridin-2-yl)pyrrolidin-2-one
1-Methyl-5-(2-pyridyl)-2-pyrrolidinone
(R,S)-ortho-Cotinine
(+/-)-N-Methyl-5-(2-pyridyl)pyrrolidin-2-one
(+/-)-ortho-Cotinine
CAS Number
147732-31-8
MDL Number
MFCD01320387
PubChem SID
162069454
PubChem CID
1227

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1227 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.43002373  LogD (pH = 7.4) 0.4441128 
Log P 0.44429564  Molar Refractivity 48.8334 cm3
Polarizability 19.112247 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
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Yellow Oil expand Show data source
Boiling Point
120-135°C expand Show data source
120-135°C expand Show data source
Storage Condition
Amber Vial, Refrigerator expand Show data source
Storage Warning
Irritant/Light Sensitive/Keep Cold expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific TRC TRC
Apollo Scientific Ltd - OR2505 external link
A metabolite of nicotine in humans. Used for internal standardization for routine biomonitoring of nicotine metabolites.
Toronto Research Chemicals - C725050 external link
A metabolite of Nicotine in humans. Used for internal standardization for routine biomonitoring of nicotine metabolites.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • 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)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle