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20971-79-3 molecular structure
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5-(pyridin-3-yl)oxolan-2-one

ChemBase ID: 177205
Molecular Formular: C9H9NO2
Molecular Mass: 163.17326
Monoisotopic Mass: 163.06332853
SMILES and InChIs

SMILES:
c1cncc(c1)C1OC(=O)CC1
Canonical SMILES:
O=C1CCC(O1)c1cccnc1
InChI:
InChI=1S/C9H9NO2/c11-9-4-3-8(12-9)7-2-1-5-10-6-7/h1-2,5-6,8H,3-4H2
InChIKey:
TUQJJRAPYHGKLP-UHFFFAOYSA-N

Cite this record

CBID:177205 http://www.chembase.cn/molecule-177205.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(pyridin-3-yl)oxolan-2-one
IUPAC Traditional name
5-(pyridin-3-yl)oxolan-2-one
Synonyms
Dihydro-5-(3-pyridinyl)-2(3H)-furanone
(+/-)-5-(3-Pyridyl)tetrahydrofuranone-2
4-Hydroxy-4-(3-pyridyl)butyric Acid γ-Lactone
5-(3-Pyridyl)tetrahydrofuran-2-one
rac 5-(3-Pyridyl)tetrahydro-2-furanone
CAS Number
20971-79-3
PubChem SID
164233115
PubChem CID
3015101

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P995900 external link Add to cart
PubChem 3015101 external link
Data Source Data ID Price
TRC
P995900 external link Add to cart Please log in.
Data Source Data ID
PubChem 3015101 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.6594207  LogD (pH = 7.4) 0.71534497 
Log P 0.71611905  Molar Refractivity 42.434 cm3
Polarizability 16.835678 Å3 Polar Surface Area 39.19 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
Apperance
Yellow Oil expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - P995900 external link
A metabolite of Nicotine.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • McCoy, G., et al.: Biochem. Pharmacol., 35, 2767 (1986)
  • • Williams, D., et al.: Drug Metab. Dispos., 18, 418 (1986)
  • • Park, S., et al.: Chem. Res. Toxicol., 6, 880 (1986)
  • • Gorrod, J., et al.: Xenobiotica, 27, 389 (1986)
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PATENTS

PATENTS

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INTERNET

INTERNET

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