Basic information
- CAS
702-54-5- Standard SMILES
CCC1(CC)COC(=O)NC1=O- InChIKey
ORTYMGHCFWKXHO-UHFFFAOYSA-N- Molecular formula
- C8H13NO3
- Average molar mass
- 171.19 g/mol
- Monoisotopic mass
- 171.08954328
Overview
Diethadione is an oxazinane.
Names & identifiers
- Preferred name
- Diethadione
- IUPAC
- 5,5-diethyl-1,3-oxazinane-2,4-dione
- English name
- diethadione
- Molecular formula
- C8H13NO3
- Molecular weight
- 171.19
Names & synonyms
DiethadioneDioxone702-54-5DIETHADIONDietadionaDietadione [Italian]DiethadionumDietadioneDietadiona [INN-Spanish]Diethadionum [INN-Latin]Diethadione [INN:BAN:DCF]HSDB 5514
Show more names
ToceL-1811Ledosten5,5-diethyl-1,3-oxazinane-2,4-dione5,5-diethyl-1,3-oxazinane-2,4-quinone
UNII-Z0SPD4Z01XEINECS 211-867-1NSC 169418NSC-169418BRN 0133129DIETHADIONE [MI]DIETHADIONE [INN]DIETHADIONE [HSDB]
Database identifiers
- CAS
702-54-5- PubChem CID
- 12798
- DTXSID
DTXSID0061032- ChEMBL
CHEMBL96868- ChEBI
CHEBI:134803- UNII
- Z0SPD4Z01X
- EC Number
- 211-867-1
- Nikkaji
- J6.941H
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 55.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 208
Experimental & physicochemical properties
Color/FormCRYSTALS FROM ETHER
Melting Point97-98 °C
Physicochemical properties
- Melting point
- 97 · 97-98°
- Boiling point
- 301.17 °C · 301.17°C (rough estimate)
- Density
- 1.1998 · 1.1998 (rough estimate)
- refractive index
- 1.475 · 1.4750 (estimate)
- form
- Solid
- color
- Light yellow to yellow
- CAS DataBase Reference
- 702 · 702-54-5
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 0 SPD4Z01X · Z0SPD4Z01X
- EPA Substance Registry System
- Diethadione (702-54-5)
- TSCA
- TSCA listed
- Hazardous Substances Data
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory Information2H-1,3-Oxazine-2,4(3H)-dione, 5,5-diethyldihydro-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Toxicology
Interactions
EFFECTS OF ANTIEPILEPTIC DRUGS ADMINISTERED 1-4 DAYS BEFORE ON CONVULSANT EFFECTS OF DIOXONE WERE STUDIED IN MICE. METHYLPHENOBARBITAL, PRIMIDONE & METHOIN ENHANCED THE EFFECT WHEN GIVEN 2 DAYS PRIOR TO DIOXONE ADMINISTRATION. SODIUM PHENYTOIN HAD AN ANTICONVULSANT EFFECT IN THE FIRST 2 DAYS & AFTER 4 DAYS THE DOSAGE OF DIOXONE NECESSARY TO INDUCE CONVULSIONS IN 50 OF THE ANIMALS WAS DIMINISHED.
THE HYPNOTICS, PENTOBARBITONE SODIUM & HYDROXYDIONE WERE TITRATED BY DIETHADIONE USING HYPNOSIS IN 50 MICE AS THE TITRATION END-POINT. ANTAGONISM OF HYPNOSIS BY DIETHADIONE MAY BE COMPETITIVE OR NONCOMPETITIVE.
THE QUANTITY OF HYPNOTIC, AMYLOBARBITONE SODIUM, REQUIRED TO MAINTAIN THE TITRATION END-POINT HYPNOSIS IN 50 MICE IN PRESENCE OF INCREASING DOSES OF ANALEPTICS SUCH AS BEMEGRIDE, DIETHADIONE, PICROTOXIN, PENTYLENETETRAZOLE, & BETA-SPIROCYCLOPENTANEGLUTARIMIDE WAS STUDIED. WITH THE EXCEPTION OF PICROTOXIN, TITRATION CURVES SHOWED A REVERSAL IN SLOPE AT THE HIGHEST DOSES, & DIETHADIONE ENHANCED THE DEPRESSANT ACTION OF THE HYPNOTIC. THESE ANALEPTICS & THE HYPNOTIC PROBABLY ALL ACT AT THE SAME EXCITATORY SYNAPSES, THE FORMER AS AGONISTS & THE LATTER AS COMPETITIVE OR NONCOMPETITIVE ANTAGONIST.
Non-Human Toxicity ExcerptsDIOXONE HAS NO EFFECT ON THE CARDIAC ACTIVITY WHEN INJECTED IV AT 0.05-20 MG/KG INTO RABBITS DURING 30 SECONDS. HOWEVER, WHEN RAPIDLY INJECTED, IT SOMETIMES CAUSED A TRANSIENT BRADYCARDIA & ARRHYTHMIA.
Safety data
- tsca
- TSCA listed
- Toxicity
- LD50 in mice, rats (mg/kg): 52, 31.6 i.p.; 130, 70.5 orally (Maffii)
Chemistry & industry
Pharmacology
Absorption, Distribution and ExcretionIN RAT & RABBIT SERUM DIOXONE WAS BOUND MAINLY BY GLOBULINS & A SMALL EXTENT ALSO BY ALBUMINS.
Uses & manufacturing
Uses
MEDICATION: CNS STIMULANT
ANALEPTIC AGENT
U.S. Production(1981) NO EVIDENCE OF COMMERCIAL PRODN IN U.S.
Methods of Manufacturing
TESTA ET AL, J ORG CHEM 24, 1928 (1959); BRITISH PATENT 855,244 (1960 TO LEPETIT, SPA).
PROBABLY BY REACTION OF ALPHA,ALPHA-DIETHYL-BETA-CARBAMOYLOXYPROPIONIC ACID WITH THIONYL CHLORIDE FOLLOWED BY REACTION WITH PYRIDINE
General Manufacturing Information2H-1,3-Oxazine-2,4(3H)-dione, 5,5-diethyldihydro-: INACTIVE
Applications
UsesDioxone is a substance possessing convulsant properties qualitatively similar to leptazol and bemegride. Dioxone is orally active[1].
Suppliers8 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
Shaanxi Didu New Materials Co. Ltd+86-86-17392712779 +86-13289823923 · [email protected]
TargetMol中国（陶术生物）
Related reactions
1 records
Compound notes
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