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88302-06-1 molecular structure
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5-acetyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid

ChemBase ID: 60748
Molecular Formular: C9H9NO4
Molecular Mass: 195.17206
Monoisotopic Mass: 195.05315777
SMILES and InChIs

SMILES:
c1(c(=O)[nH]c(c(c1)C(=O)C)C)C(=O)O
Canonical SMILES:
CC(=O)c1cc(C(=O)O)c(=O)[nH]c1C
InChI:
InChI=1S/C9H9NO4/c1-4-6(5(2)11)3-7(9(13)14)8(12)10-4/h3H,1-2H3,(H,10,12)(H,13,14)
InChIKey:
HOSMSJUGKUGGDS-UHFFFAOYSA-N

Cite this record

CBID:60748 http://www.chembase.cn/molecule-60748.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-acetyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid
IUPAC Traditional name
5-acetyl-6-methyl-2-oxo-1H-pyridine-3-carboxylic acid
Synonyms
5-Acetyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid
5-acetyl-6-methyl-2-oxo-1,2-dihydro-3-pyridinecarboxylic acid
CAS Number
88302-06-1
MDL Number
MFCD20502604
MFCD06208627
PubChem SID
162026489
PubChem CID
13232040

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13232040 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8624258  H Acceptors
H Donor LogD (pH = 5.5) -2.0710747 
LogD (pH = 7.4) -3.6618536  Log P -0.4291429 
Molar Refractivity 49.489 cm3 Polarizability 18.006243 Å3
Polar Surface Area 83.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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