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33821-58-8 molecular structure
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6-methyl-4-oxo-1,4-dihydropyridine-3-carboxylic acid

ChemBase ID: 306634
Molecular Formular: C7H7NO3
Molecular Mass: 153.13538
Monoisotopic Mass: 153.04259309
SMILES and InChIs

SMILES:
c1(c(=O)cc([nH]c1)C)C(=O)O
Canonical SMILES:
Cc1cc(=O)c(c[nH]1)C(=O)O
InChI:
InChI=1S/C7H7NO3/c1-4-2-6(9)5(3-8-4)7(10)11/h2-3H,1H3,(H,8,9)(H,10,11)
InChIKey:
AOJLDZLRTUWFFY-UHFFFAOYSA-N

Cite this record

CBID:306634 http://www.chembase.cn/molecule-306634.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-methyl-4-oxo-1,4-dihydropyridine-3-carboxylic acid
IUPAC Traditional name
6-methyl-4-oxo-1H-pyridine-3-carboxylic acid
Synonyms
6-methyl-4-oxo-1,4-dihydropyridine-3-carboxylic acid
CAS Number
33821-58-8
MDL Number
MFCD04038153

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.4673425  LogD (pH = 7.4) -3.1083655 
Log P 0.06306745  Molar Refractivity 39.5098 cm3
Polarizability 14.216352 Å3 Polar Surface Area 66.4 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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