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6-(2H-1,3-benzodioxol-5-yl)-2-oxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
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ChemBase ID:
39814
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Molecular Formular:
C12H10N2O5
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Molecular Mass:
262.2182
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Monoisotopic Mass:
262.05897143
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SMILES and InChIs
SMILES:
C1(=CC(NC(=O)N1)c1cc2c(OCO2)cc1)C(=O)O
Canonical SMILES:
O=C1NC(=CC(N1)c1ccc2c(c1)OCO2)C(=O)O
InChI:
InChI=1S/C12H10N2O5/c15-11(16)8-4-7(13-12(17)14-8)6-1-2-9-10(3-6)19-5-18-9/h1-4,7H,5H2,(H,15,16)(H2,13,14,17)
InChIKey:
FYHIMZKGTWCCDI-UHFFFAOYSA-N
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Cite this record
CBID:39814 http://www.chembase.cn/molecule-39814.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6-(2H-1,3-benzodioxol-5-yl)-2-oxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
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IUPAC Traditional name
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6-(2H-1,3-benzodioxol-5-yl)-2-oxo-3,6-dihydro-1H-pyrimidine-4-carboxylic acid
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Synonyms
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6-(1,3-Benzodioxol-5-yl)-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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3.4147508
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H Acceptors
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5
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H Donor
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3
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LogD (pH = 5.5)
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-1.9554615
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LogD (pH = 7.4)
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-3.2811415
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Log P
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0.118000396
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Molar Refractivity
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63.1701 cm3
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Polarizability
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24.036242 Å3
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Polar Surface Area
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96.89 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