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6-(2,4-dichlorophenyl)-2-oxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
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ChemBase ID:
40555
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Molecular Formular:
C11H8Cl2N2O3
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Molecular Mass:
287.09882
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Monoisotopic Mass:
285.99119749
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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
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Cite this record
CBID:40555 http://www.chembase.cn/molecule-40555.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6-(2,4-dichlorophenyl)-2-oxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
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IUPAC Traditional name
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6-(2,4-dichlorophenyl)-2-oxo-3,6-dihydro-1H-pyrimidine-4-carboxylic acid
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Synonyms
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6-(2,4-Dichlorophenyl)-2-oxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxylic acid
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.4846964
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H Acceptors
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3
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H Donor
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3
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LogD (pH = 5.5)
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-0.30352643
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LogD (pH = 7.4)
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-1.677067
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Log P
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1.7028563
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Molar Refractivity
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67.0128 cm3
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Polarizability
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25.35638 Å3
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Polar Surface Area
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78.43 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent