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1217003-12-7 molecular structure
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1-(2H3)methyl-5-(5-methylpyridin-3-yl)pyrrolidin-2-one

ChemBase ID: 173466
Molecular Formular: C11H14N2O
Molecular Mass: 190.24166
Monoisotopic Mass: 190.11061308
SMILES and InChIs

SMILES:
c1(cncc(c1)C1N(C(=O)CC1)C)C
Canonical SMILES:
Cc1cncc(c1)C1CCC(=O)N1C
InChI:
InChI=1S/C11H14N2O/c1-8-5-9(7-12-6-8)10-3-4-11(14)13(10)2/h5-7,10H,3-4H2,1-2H3
InChIKey:
WHWUCUXJDGPSSV-UHFFFAOYSA-N

Cite this record

CBID:173466 http://www.chembase.cn/molecule-173466.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2H3)methyl-5-(5-methylpyridin-3-yl)pyrrolidin-2-one
IUPAC Traditional name
1-(2H3)methyl-5-(5-methylpyridin-3-yl)pyrrolidin-2-one
Synonyms
1-(Methyl-d3)-5-(5-methyl-3-pyridinyl)-2-pyrrolidinone
5-Methylcotinine-d3
CAS Number
1217003-12-7
PubChem SID
164229376
PubChem CID
45039789

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC M294527 external link Add to cart
PubChem 45039789 external link
Data Source Data ID Price
TRC
M294527 external link Add to cart Please log in.
Data Source Data ID
PubChem 45039789 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.53968346  LogD (pH = 7.4) 0.72098976 
Log P 0.72405595  Molar Refractivity 54.3217 cm3
Polarizability 20.875458 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
Ethyl Acetate expand Show data source
Apperance
Off-White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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