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876715-59-2 molecular structure
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6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxylic acid

ChemBase ID: 306619
Molecular Formular: C9H12N2O3
Molecular Mass: 196.20318
Monoisotopic Mass: 196.08479225
SMILES and InChIs

SMILES:
n1c(=O)[nH]c(cc1C(=O)O)CC(C)C
Canonical SMILES:
CC(Cc1cc(nc(=O)[nH]1)C(=O)O)C
InChI:
InChI=1S/C9H12N2O3/c1-5(2)3-6-4-7(8(12)13)11-9(14)10-6/h4-5H,3H2,1-2H3,(H,12,13)(H,10,11,14)
InChIKey:
WDIFSCKLWBVBLR-UHFFFAOYSA-N

Cite this record

CBID:306619 http://www.chembase.cn/molecule-306619.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxylic acid
IUPAC Traditional name
6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxylic acid
Synonyms
6-isobutyl-2-oxo-1,2-dihydropyrimidine-4-carboxylic acid
CAS Number
876715-59-2
MDL Number
MFCD08436539

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) -1.215509  LogD (pH = 7.4) -2.4135683 
Log P 1.0254457  Molar Refractivity 50.8429 cm3
Polarizability 18.866688 Å3 Polar Surface Area 78.76 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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