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71-73-8 molecular structure
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disodium 5-ethyl-5-(pentan-2-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione sodium carbonate

ChemBase ID: 131082
Molecular Formular: C12H18N2Na3O5S
Molecular Mass: 371.31603
Monoisotopic Mass: 371.06295053
SMILES and InChIs

SMILES:
CCCC(C)C1(C(=O)NC(=S)NC1=O)CC.C(=O)([O-])[O-].[Na].[Na+].[Na+]
Canonical SMILES:
[O-]C(=O)[O-].CCCC(C1(CC)C(=O)NC(=S)NC1=O)C.[Na].[Na+].[Na+]
InChI:
InChI=1S/C11H18N2O2S.CH2O3.3Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;2-1(3)4;;;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);(H2,2,3,4);;;/q;;;2*+1/p-2
InChIKey:
GWTWYKYQEUEBPF-UHFFFAOYSA-L

Cite this record

CBID:131082 http://www.chembase.cn/molecule-131082.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
disodium 5-ethyl-5-(pentan-2-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione sodium carbonate
IUPAC Traditional name
disodium thiopental sodium carbonate
Synonyms
5-Ethyl-5-(1-methylbutyl)-2-thiobarbituric acid
Pentothal
(±)-Thiopental sodium salt sodium carbonate mixture
CAS Number
71-73-8
EC Number
200-763-1
PubChem SID
162225360
24900339
PubChem CID
71308385

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
T6023 external link Add to cart Please log in.
Data Source Data ID
PubChem 71308385 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.2006354  H Acceptors
H Donor LogD (pH = 5.5) 2.7746518 
LogD (pH = 7.4) 2.3787088  Log P 2.7831209 
Molar Refractivity 65.9938 cm3 Polarizability 26.123722 Å3
Polar Surface Area 58.2 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Solubility
alcohol: soluble expand Show data source
H2O: >10 mg/mL expand Show data source
RTECS
CQ6475000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2811 expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
25 expand Show data source
Safety Statements
36-45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301 expand Show data source
GHS Precautionary statements
P301 + P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Drug Control
USDEA Schedule III; regulated under CDSA - not available from Sigma-Aldrich Canada expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - T6023 external link
Biochem/physiol Actions
Intravenous anesthetic

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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