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MFCD03425730 molecular structure
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6-(2,4-dichlorophenyl)-2-oxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

ChemBase ID: 40555
Molecular Formular: C11H8Cl2N2O3
Molecular Mass: 287.09882
Monoisotopic Mass: 285.99119749
SMILES and InChIs

SMILES:
C1(=CC(NC(=O)N1)c1c(cc(cc1)Cl)Cl)C(=O)O
Canonical SMILES:
O=C1NC(=CC(N1)c1ccc(cc1Cl)Cl)C(=O)O
InChI:
InChI=1S/C11H8Cl2N2O3/c12-5-1-2-6(7(13)3-5)8-4-9(10(16)17)15-11(18)14-8/h1-4,8H,(H,16,17)(H2,14,15,18)
InChIKey:
WROLMQAAISVUNC-UHFFFAOYSA-N

Cite this record

CBID:40555 http://www.chembase.cn/molecule-40555.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(2,4-dichlorophenyl)-2-oxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
IUPAC Traditional name
6-(2,4-dichlorophenyl)-2-oxo-3,6-dihydro-1H-pyrimidine-4-carboxylic acid
Synonyms
6-(2,4-Dichlorophenyl)-2-oxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxylic acid
MDL Number
MFCD03425730
PubChem SID
162045318
PubChem CID
2763543

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2763543 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4846964  H Acceptors
H Donor LogD (pH = 5.5) -0.30352643 
LogD (pH = 7.4) -1.677067  Log P 1.7028563 
Molar Refractivity 67.0128 cm3 Polarizability 25.35638 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
276 - 278 °C expand Show data source
276-278°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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