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20594-30-3 molecular structure
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4-methyl-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one

ChemBase ID: 51270
Molecular Formular: C9H11NO
Molecular Mass: 149.18974
Monoisotopic Mass: 149.08406398
SMILES and InChIs

SMILES:
c12[nH]c(=O)cc(c1CCC2)C
Canonical SMILES:
Cc1cc(=O)[nH]c2c1CCC2
InChI:
InChI=1S/C9H11NO/c1-6-5-9(11)10-8-4-2-3-7(6)8/h5H,2-4H2,1H3,(H,10,11)
InChIKey:
HFLWTMZFPBSEFU-UHFFFAOYSA-N

Cite this record

CBID:51270 http://www.chembase.cn/molecule-51270.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methyl-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one
IUPAC Traditional name
4-methyl-1H,5H,6H,7H-cyclopenta[b]pyridin-2-one
Synonyms
4-methyl-1,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-2-one
4-Methyl-1,5,6,7-tetrahydro-2H-cyclopenta[b]-pyridin-2-one
CAS Number
20594-30-3
MDL Number
MFCD16140309
PubChem SID
162056033
PubChem CID
289262

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 289262 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.045973  H Acceptors
H Donor LogD (pH = 5.5) 0.76445353 
LogD (pH = 7.4) 0.76444495  Log P 0.76445365 
Molar Refractivity 45.1502 cm3 Polarizability 16.572922 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
244 - 246 °C expand Show data source
244-246°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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