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154-85-8 molecular structure
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sodium 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate

ChemBase ID: 104459
Molecular Formular: C5H3N2NaO4
Molecular Mass: 178.07809
Monoisotopic Mass: 177.99905087
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

Cite this record

CBID:104459 http://www.chembase.cn/molecule-104459.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate
IUPAC Traditional name
potassium orotate
Synonyms
6-Carboxy-2,4-dihydroxy-pyrimidine
Uracil-6-carboxylic acid
OROTIC ACID MONOSODIUM SALT
OROTIC ACID, SODIUM SALT
CAS Number
154-85-8
EC Number
205-834-0
PubChem SID
162091899
PubChem CID
23683036

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23683036 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.827267  H Acceptors
H Donor LogD (pH = 5.5) -3.8447902 
LogD (pH = 7.4) -4.7215567  Log P -1.2276645 
Molar Refractivity 44.1117 cm3 Polarizability 12.101853 Å3
Polar Surface Area 98.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
RM3201700 expand Show data source
MSDS Link
Download expand Show data source
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05216487 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02156001 external link
Monosodium Salt
Crystalline

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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