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4390-16-3 molecular structure
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sodium 2,6-dioxo-1,2,5,6-tetrahydropyrimidin-4-olate

ChemBase ID: 152181
Molecular Formular: C4H3N2NaO3
Molecular Mass: 150.06799
Monoisotopic Mass: 150.00413625
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

Cite this record

CBID:152181 http://www.chembase.cn/molecule-152181.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 2,6-dioxo-1,2,5,6-tetrahydropyrimidin-4-olate
IUPAC Traditional name
sodium pyrimidinetrione
Synonyms
Barbituric acid sodium salt
Sodium barbiturate
巴比妥酸 钠盐
巴比妥酸钠
CAS Number
4390-16-3
EC Number
224-507-3
MDL Number
MFCD00065377
Beilstein Number
3748030
PubChem SID
24847316
162246326
PubChem CID
23689367

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
11715 external link Add to cart Please log in.
Data Source Data ID
PubChem 23689367 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.730542  H Acceptors
H Donor LogD (pH = 5.5) -1.1043483 
LogD (pH = 7.4) -2.5764847  Log P -0.9035423 
Molar Refractivity 36.8468 cm3 Polarizability 9.963088 Å3
Polar Surface Area 81.59 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
CQ7280000 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Drug Control
regulated under CDSA - not available from Sigma-Aldrich Canada expand Show data source
Purity
≥97.0% (T) expand Show data source
Empirical Formula (Hill Notation)
C4H3N2NaO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 11715 external link
Other Notes
Sales restrictions may apply
Packaging
100, 500 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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