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144-02-5 molecular structure
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sodium 5,5-diethyl-4,6-dioxo-1,4,5,6-tetrahydropyrimidin-2-olate

ChemBase ID: 130788
Molecular Formular: C8H11N2NaO3
Molecular Mass: 206.17431
Monoisotopic Mass: 206.0667365
SMILES and InChIs

SMILES:
CCC1(C(=O)NC(=NC1=O)[O-])CC.[Na+]
Canonical SMILES:
CCC1(CC)C(=O)NC(=NC1=O)[O-].[Na+]
InChI:
InChI=1S/C8H12N2O3.Na/c1-3-8(4-2)5(11)9-7(13)10-6(8)12;/h3-4H2,1-2H3,(H2,9,10,11,12,13);/q;+1/p-1
InChIKey:
RGHFKWPGWBFQLN-UHFFFAOYSA-M

Cite this record

CBID:130788 http://www.chembase.cn/molecule-130788.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 5,5-diethyl-4,6-dioxo-1,4,5,6-tetrahydropyrimidin-2-olate
IUPAC Traditional name
sodium 5,5-diethyl-4,6-dioxo-3H-pyrimidin-2-olate
sodium 5,5-diethyl-4,6-dioxo-1H-pyrimidin-2-olate
Synonyms
5,5-Diethylbarbituric acid sodium salt
Barbitone
Sodium barbital
Veronal sodium salt
Sodium 5,5-diethyl-4,6-dioxo-1,4,5,6-tetrahydropyrimidin-2-olate
Sodium 5,5-diethylbarbiturate
5,5-二乙基巴比土酸 钠盐
佛罗拿 钠盐
巴比妥
巴比妥钠
5,5-二乙基巴比土酸钠盐
CAS Number
144-02-5
EC Number
205-613-9
MDL Number
MFCD00036203
Beilstein Number
3921202
PubChem SID
24859207
162225066
24891520
PubChem CID
23681217

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3246024  H Acceptors
H Donor LogD (pH = 5.5) -1.0748937 
LogD (pH = 7.4) -2.3361785  Log P 1.0845957 
Molar Refractivity 55.1243 cm3 Polarizability 17.181433 Å3
Polar Surface Area 81.59 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: soluble0.1 g/mL, clear, colorless expand Show data source
H2O: soluble0.5 M at 20 °C, clear, colorless expand Show data source
pH
9.0-10.5 (25 °C, 0.5 M in H2O) expand Show data source
RTECS
CQ3850000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Drug Control
regulated under CDSA - not available from Sigma-Aldrich Canada expand Show data source
USDEA Schedule IV; Home Office Schedule 3; psychotrope; kontrollierte Droge in Deutschland; regulated under CDSA - not available from Sigma-Aldrich Canada expand Show data source
Purity
≥98.0% expand Show data source
≥99.0% (NT) expand Show data source
≥99.5% (NT) expand Show data source
95+% expand Show data source
Grade
puriss. p.a. expand Show data source
purum expand Show data source
SAJ special grade expand Show data source
Impurities
insoluble matter, passes filter test expand Show data source
Cation Traces
Al: ≤5 mg/kg expand Show data source
As: ≤0.1 mg/kg expand Show data source
Ba: ≤5 mg/kg expand Show data source
Bi: ≤10 mg/kg expand Show data source
Ca: ≤20 mg/kg expand Show data source
Ca: ≤30 mg/kg expand Show data source
Cd: ≤5 mg/kg expand Show data source
Co: ≤5 mg/kg expand Show data source
Cr: ≤5 mg/kg expand Show data source
Cu: ≤5 mg/kg expand Show data source
Fe: ≤5 mg/kg expand Show data source
K: ≤500 mg/kg expand Show data source
Li: ≤5 mg/kg expand Show data source
Mg: ≤5 mg/kg expand Show data source
Mn: ≤5 mg/kg expand Show data source
Mo: ≤5 mg/kg expand Show data source
Ni: ≤5 mg/kg expand Show data source
Pb: ≤5 mg/kg expand Show data source
Sr: ≤5 mg/kg expand Show data source
Zn: ≤5 mg/kg expand Show data source
Antion Traces
chloride (Cl-): ≤50 mg/kg expand Show data source
sulfate (SO42-): ≤50 mg/kg expand Show data source
Product Line
BioUltra expand Show data source
abs.
absorption0.5M/290 nm, H2O cut-off expand Show data source
Empirical Formula (Hill Notation)
C8H11N2NaO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 31999 external link
Biochem/physiol Actions
Sedative/hypnotic
Other Notes
Buffer component for the separation of serum proteins by cellulose acetate electrophoresis1
Sales restrictions may apply
Sigma Aldrich - 32002 external link
Biochem/physiol Actions
Sedative/hypnotic
Other Notes
Sales restrictions may apply
Sigma Aldrich - B0500 external link
Biochem/physiol Actions
镇静/催眠
Sigma Aldrich - 32001 external link
Biochem/physiol Actions
Sedative/hypnotic
Other Notes
Sales restrictions may apply
Sigma Aldrich - 03-0070 external link
Biochem/physiol Actions
Sedative/hypnotic

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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