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496-67-3

496-67-3 Structure

496-67-3 Structure
IdentificationMore
[Name]

Bromisoval
[CAS]

496-67-3
[Synonyms]

1-(2-BROMOISOVALERYL)UREA
A-(BROMOISOVALERYL)UREA
ALPHA(BROMOISOVALERYL)UREA
BROMISOVAL
BROMOISOVALERYLUREA
BROMO-ISO-VALERYLUREA (ALPHA)
BROMOVALERYLUREA
LABOTEST-BB LT00134620
RARECHEM AX KI 5046
(2-bromo-3-methylbutyryl)-ure
(alpha-Bromo-.beta,beta.-dimethylpropanoyl)urea
(alpha-Bromoisovaleroyl)urea
2-Bromisovalerylmocovina
2-Bromo-3-Methylbutyrylurea
2-Bromo-3-methylbutyrylurea deaux Base GP
2-Bromo-isovaleryl urea
2-Monobromoisovalerylurea
Abroval
Alluval
alpha-Bromisovalerylurea
[EINECS(EC#)]

207-825-7
[Molecular Formula]

C6H11BrN2O2
[MDL Number]

MFCD00047873
[Molecular Weight]

223.07
[MOL File]

496-67-3.mol
Chemical PropertiesBack Directory
[Melting point ]

152 °C
[density ]

1.6005 (rough estimate)
[refractive index ]

1.5410 (estimate)
[storage temp. ]

Sealed in dry,Room Temperature
[solubility ]

DMSO (Slightly), Methanol (Slightly)
[form ]

Solid
[pka]

10.54±0.70(Predicted)
[color ]

White to Off-White
[Water Solubility ]

19.03g/L(temperature not stated)
[Merck ]

1397
[InChIKey]

CMCCHHWTTBEZNM-UHFFFAOYSA-N
[CAS DataBase Reference]

496-67-3(CAS DataBase Reference)
[NIST Chemistry Reference]

Bromisovalum(496-67-3)
[EPA Substance Registry System]

496-67-3(EPA Substance)
Safety DataBack Directory
[RTECS ]

YS3150000
[TSCA ]

TSCA listed
[HS Code ]

2924.19.8000
[Safety Profile]

Moderately toxic by ingestion. Human systemic effects by ingestion: nausea or vomiting, and coma. A sedative and hypnotic agent. When heated to decomposition it emits very toxic fumes of Brand NOx
[Toxicity]

LD50 in male mice (mmoles/kg): 3.25 i.p. (Mrongovius)
Raw materials And Preparation ProductsBack Directory
[Raw materials]

Phosphorus-->3-Methyl-1-butanol-->Isovaleric acid-->2-Bromo-3-methylbutanoyl bromide-->Urea-->2-Bromoisovaleryl bromide-->Butanoyl chloride, 2-bromo-3-methyl-, (2R)-
[Preparation Products]

2-Amino-5-isopropyl-1,3-oxazol-4(5H)-one
Hazard InformationBack Directory
[Chemical Properties]

White Solid
[Originator]

Bromisovalum,Linhai Duqiao Fine Chemical Factory
[Uses]

2-Bromo-3-methylbutyrylurea is a hypnotic and sedative drug marketed over the counter in Asian under various brand names.
[Definition]

ChEBI: An N-acylurea that is urea in which one of the hydrogens is replaced by a 2-bromo-3-methybutanoyl group.
[Manufacturing Process]

A mixture of 2 kg 2-bromoisovalerylbromide and 1 kg dry urea is heated at 70°C. Then to the reaction mixture is added sodium hydrogen carbonate. 2- Bromo-3-methylbutyrylurea is recrystallized from toluene or water, melting point 149°C.
[Brand name]

Bromural (Knoll).
[Therapeutic Function]

Sedative, Hypnotic
[World Health Organization (WHO)]

Bromisoval is a monureide sedative of long standing. It remains available in several countries. However, it releases the bromide ion and prolonged usage can result in chronic bromide accumulation and intoxication.
[storage]

Store at -20°C
[Purification Methods]

Crystallise it from aqueous EtOH or toluene, and dry it in air. [Beilstein 3 H 63, 3 I 29, 3 II 51, 3 III 123, 3 IV 117.]
[References]

[1] Patent: CN108395387, 2018, A. Location in patent: Paragraph 0026; 0030-0033; 0037-0039; 0044-0046; 0051-0053
[2] Patent: DE185962,
Spectrum DetailBack Directory
[Spectrum Detail]

Bromisoval(496-67-3)MS
Bromisoval(496-67-3)1HNMR
Bromisoval(496-67-3)13CNMR
Bromisoval(496-67-3)IR1
Bromisoval(496-67-3)IR2
Well-known Reagent Company Product InformationBack Directory
[TCI AMERICA]

1-(2-Bromoisovaleryl)urea,>98.0%(T)(496-67-3)
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