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sodium 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate
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ChemBase ID:
104459
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Molecular Formular:
C5H3N2NaO4
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Molecular Mass:
178.07809
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Monoisotopic Mass:
177.99905087
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SMILES and InChIs
SMILES:
[Na+].[O-]C(=O)c1cc(=O)[nH]c(=O)[nH]1
Canonical SMILES:
O=c1[nH]c(=O)[nH]c(c1)C(=O)[O-].[Na+]
InChI:
InChI=1S/C5H4N2O4.Na/c8-3-1-2(4(9)10)6-5(11)7-3;/h1H,(H,9,10)(H2,6,7,8,11);/q;+1/p-1
InChIKey:
ZTHMWDSJKLNDTE-UHFFFAOYSA-M
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Cite this record
CBID:104459 http://www.chembase.cn/molecule-104459.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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sodium 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate
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IUPAC Traditional name
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Synonyms
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6-Carboxy-2,4-dihydroxy-pyrimidine
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Uracil-6-carboxylic acid
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OROTIC ACID MONOSODIUM SALT
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OROTIC ACID, SODIUM SALT
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CAS Number
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EC 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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2.827267
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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-3.8447902
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LogD (pH = 7.4)
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-4.7215567
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Log P
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-1.2276645
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Molar Refractivity
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44.1117 cm3
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Polarizability
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12.101853 Å3
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Polar Surface Area
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98.33 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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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
Storage Condition
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Room Temperature (15-30°C)
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Show
data source
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RTECS
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RM3201700
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Show
data source
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MSDS Link
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DETAILS
DETAILS
MP Biomedicals
PATENTS
PATENTS
PubChem Patent
Google Patent