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200-659-6 molecular structure
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5-ethyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione sodium

ChemBase ID: 130671
Molecular Formular: C11H18N2NaO3
Molecular Mass: 249.26199
Monoisotopic Mass: 249.12151173
SMILES and InChIs

SMILES:
CCC1(C(=O)NC(=O)NC1=O)CCC(C)C.[Na]
Canonical SMILES:
CCC1(CCC(C)C)C(=O)NC(=O)NC1=O.[Na]
InChI:
InChI=1S/C11H18N2O3.Na/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);
InChIKey:
CGIPTVARALDUTG-UHFFFAOYSA-N

Cite this record

CBID:130671 http://www.chembase.cn/molecule-130671.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-ethyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione sodium
IUPAC Traditional name
talamo sodium
Synonyms
Amobarbital sodium salt solution
异戊巴比妥 钠盐 溶液
EC Number
200-659-6
MDL Number
MFCD00083230
PubChem SID
24891236
162224949
PubChem CID
16218910

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
A7441 external link Add to cart Please log in.
Data Source Data ID
PubChem 16218910 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polarizability 22.809618 Å3 Polar Surface Area 75.27 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 8.484748  H Acceptors
H Donor LogD (pH = 5.5) 1.8928068 
LogD (pH = 7.4) 1.8593216  Log P 1.8932513 
Molar Refractivity 58.0029 cm3

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
11 °C expand Show data source
51.8 °F expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
1230 expand Show data source
German water hazard class
1 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-23/24/25-39/23/24/25 expand Show data source
Safety Statements
7-16-36/37-45 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS06 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H301-H311-H331-H370 expand Show data source
GHS Precautionary statements
P210-P260-P280-P301 + P310-P311 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US) expand Show data source
RID/ADR
UN 1230 3/PG 2 expand Show data source
Drug Control
Home Office Schedule 3; psychotrope; kontrollierte Droge in Deutschlandregulated under CDSA - not available from Sigma-Aldrich Canada expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98% expand Show data source
Concentration
1.0 mg/mL±5% in methanol expand Show data source
Grade
drug standard expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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