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2,6-dioxo-1,3-diazinane-4-carboxylic acid
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ChemBase ID:
102666
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Molecular Formular:
C5H6N2O4
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Molecular Mass:
158.11214
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Monoisotopic Mass:
158.03275668
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SMILES and InChIs
SMILES:
OC(=O)C1CC(=O)NC(=O)N1
Canonical SMILES:
O=C1NC(=O)NC(C1)C(=O)O
InChI:
InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)
InChIKey:
UFIVEPVSAGBUSI-UHFFFAOYSA-N
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Cite this record
CBID:102666 http://www.chembase.cn/molecule-102666.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2,6-dioxo-1,3-diazinane-4-carboxylic acid
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IUPAC Traditional name
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Synonyms
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2,6-Dioxohexahydro-4-pyrimidine carboxylic acid
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L-Dihydroorotic acid
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2,6-Dioxohexahydro-4-pyrimidinecarboxylic acid
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L-Hydroorotic acid
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L-Dihydroorotic acid
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DIHYDRO-L-OROTIC ACID
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4,5-Dihydroorotic acid
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DL-Dihydroorotic acid
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CAS Number
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MDL Number
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MFCD00085339
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MFCD00006030
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PubChem SID
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PubChem CID
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CHEBI ID
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CHEMBL
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Chemspider ID
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MeSH Name
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Wikipedia Title
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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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3.2849202
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H Acceptors
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4
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H Donor
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3
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LogD (pH = 5.5)
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-3.7204242
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LogD (pH = 7.4)
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-4.95254
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Log P
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-1.5232681
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Molar Refractivity
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31.5754 cm3
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Polarizability
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12.478441 Å3
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Polar Surface Area
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95.5 Å2
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Rotatable Bonds
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1
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
MP Biomedicals
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent