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sodium 2,6-dioxo-1,2,5,6-tetrahydropyrimidin-4-olate
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ChemBase ID:
152181
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Molecular Formular:
C4H3N2NaO3
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Molecular Mass:
150.06799
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Monoisotopic Mass:
150.00413625
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SMILES and InChIs
SMILES:
C1C(=O)NC(=O)N=C1[O-].[Na+]
Canonical SMILES:
O=C1CC(=NC(=O)N1)[O-].[Na+]
InChI:
InChI=1S/C4H4N2O3.Na/c7-2-1-3(8)6-4(9)5-2;/h1H2,(H2,5,6,7,8,9);/q;+1/p-1
InChIKey:
MHQHHBYRYFICDV-UHFFFAOYSA-M
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Cite this record
CBID:152181 http://www.chembase.cn/molecule-152181.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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sodium 2,6-dioxo-1,2,5,6-tetrahydropyrimidin-4-olate
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IUPAC Traditional name
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Synonyms
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Barbituric acid sodium salt
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Sodium barbiturate
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巴比妥酸 钠盐
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巴比妥酸钠
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CAS Number
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EC Number
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MDL Number
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Beilstein 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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5.730542
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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-1.1043483
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LogD (pH = 7.4)
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-2.5764847
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Log P
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-0.9035423
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Molar Refractivity
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36.8468 cm3
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Polarizability
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9.963088 Å3
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Polar Surface Area
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81.59 Å2
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Rotatable Bonds
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0
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
11715
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Other Notes Sales restrictions may apply Packaging 100, 500 g in poly bottle |
PATENTS
PATENTS
PubChem Patent
Google Patent