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1123169-36-7 molecular structure
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1-methyl-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxylic acid

ChemBase ID: 308485
Molecular Formular: C10H13NO3
Molecular Mass: 195.21512
Monoisotopic Mass: 195.08954328
SMILES and InChIs

SMILES:
c1(c(=O)n(c(cc1)C(C)C)C)C(=O)O
Canonical SMILES:
OC(=O)c1ccc(n(c1=O)C)C(C)C
InChI:
InChI=1S/C10H13NO3/c1-6(2)8-5-4-7(10(13)14)9(12)11(8)3/h4-6H,1-3H3,(H,13,14)
InChIKey:
JEXDNGUMCMJOBV-UHFFFAOYSA-N

Cite this record

CBID:308485 http://www.chembase.cn/molecule-308485.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxylic acid
IUPAC Traditional name
6-isopropyl-1-methyl-2-oxopyridine-3-carboxylic acid
Synonyms
6-isopropyl-1-methyl-2-oxo-1,2-dihydro-3-pyridinecarboxylic acid
CAS Number
1123169-36-7
MDL Number
MFCD12030937

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) -0.33132926  LogD (pH = 7.4) -2.064237 
Log P 0.917349  Molar Refractivity 53.831 cm3
Polarizability 19.693323 Å3 Polar Surface Area 57.61 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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