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MFCD03425706 molecular structure
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6-(4-methylphenyl)-2-oxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

ChemBase ID: 39805
Molecular Formular: C12H12N2O3
Molecular Mass: 232.23528
Monoisotopic Mass: 232.08479225
SMILES and InChIs

SMILES:
C1(=CC(NC(=O)N1)c1ccc(cc1)C)C(=O)O
Canonical SMILES:
O=C1NC(=CC(N1)c1ccc(cc1)C)C(=O)O
InChI:
InChI=1S/C12H12N2O3/c1-7-2-4-8(5-3-7)9-6-10(11(15)16)14-12(17)13-9/h2-6,9H,1H3,(H,15,16)(H2,13,14,17)
InChIKey:
KQYYDIRBSOVKSK-UHFFFAOYSA-N

Cite this record

CBID:39805 http://www.chembase.cn/molecule-39805.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(4-methylphenyl)-2-oxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
IUPAC Traditional name
6-(4-methylphenyl)-2-oxo-3,6-dihydro-1H-pyrimidine-4-carboxylic acid
Synonyms
6-(4-Methylphenyl)-2-oxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxylic acid
MDL Number
MFCD03425706
PubChem SID
161003112
PubChem CID
2763318

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2763318 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1515894  H Acceptors
H Donor LogD (pH = 5.5) -0.35641572 
LogD (pH = 7.4) -2.0576155  Log P 1.0081884 
Molar Refractivity 62.4444 cm3 Polarizability 23.21979 Å3
Polar Surface Area 78.43 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
248 - 250 °C expand Show data source
248-250°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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