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6302-03-0 molecular structure
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1-(pyridin-3-yl)propan-2-one

ChemBase ID: 158972
Molecular Formular: C8H9NO
Molecular Mass: 135.16316
Monoisotopic Mass: 135.06841391
SMILES and InChIs

SMILES:
c1cncc(c1)CC(=O)C
Canonical SMILES:
CC(=O)Cc1cccnc1
InChI:
InChI=1S/C8H9NO/c1-7(10)5-8-3-2-4-9-6-8/h2-4,6H,5H2,1H3
InChIKey:
WPDJRDYNRNXPBX-UHFFFAOYSA-N

Cite this record

CBID:158972 http://www.chembase.cn/molecule-158972.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(pyridin-3-yl)propan-2-one
IUPAC Traditional name
1-(pyridin-3-yl)propan-2-one
Synonyms
1-(3-Pyridinyl)-2-propanone
Methyl 3-Pyridylmethyl Ketone
NSC 42755
3-Acetonylpyridine
1-pyridin-3-ylacetone
1-PYRIDIN-3-YL-PROPAN-2-ONE
CAS Number
6302-03-0
MDL Number
MFCD08457626
PubChem SID
162253107
PubChem CID
238414

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 238414 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.501922  H Acceptors
H Donor LogD (pH = 5.5) 0.6402825 
LogD (pH = 7.4) 0.72177434  Log P 0.7229472 
Molar Refractivity 38.7598 cm3 Polarizability 15.021061 Å3
Polar Surface Area 29.96 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
Yellow Oil expand Show data source
MSDS Link
Download expand Show data source
Purity
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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