Basic information
- CAS
496-67-3- Standard SMILES
CC(C)C(Br)C(=O)NC(N)=O- InChIKey
CMCCHHWTTBEZNM-UHFFFAOYSA-N- Molecular formula
- C6H11BrN2O2
- Average molar mass
- 223.07 g/mol
- Monoisotopic mass
- 222.00039
Overview
2-bromo-N-carbamoyl-3-methylbutanamide is an N-acylurea that is urea in which one of the hydrogens is replaced by a 2-bromo-3-methybutanoyl group. It is an organobromine compound and a N-acylurea.
Names & identifiers
- Preferred name
- Bromovalerylurea
- IUPAC
- 2-bromo-N-carbamoyl-3-methylbutanamide
- English name
- Bromisoval
- Molecular formula
- C6H11BrN2O2
- Molecular weight
- 223.07
Names & synonyms
Bromisoval496-67-3bromovalerylureabromisovalumBromvalerylureaBromuralBromvaletoneBrovarinCalmotinDormigeneUvaleralBromaral
Show more names
BVUB.V.U.BromylSomnurol
DagrabromylDibroluurUpiolAlluvalAlural2-Bromo-3-methylbutyrylureaAbroval2-Monobromoisovalerylurea
Database identifiers
- CAS
496-67-3- PubChem CID
- 2447
- DTXSID
DTXSID2040656- ChEMBL
CHEMBL1515611- ChEBI
CHEBI:77043- UNII
- 469GW8R486
- EC Number
- 207-825-7
- Nikkaji
- J6.096H
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 72.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 170
Experimental & physicochemical properties
Drugs
DEA NFLIS-Drug Category -> Depressants and Tranquilizers
DEA NFLIS-Drug Category -> Depressants and Tranquilizers
LogP1.14
Human DrugsPharmaceuticals
Physicochemical properties
- Melting point
- 152 °C · 152 °C
- Density
- 1.6005 · 1.6005 (rough estimate)
- refractive index
- 1.541 · 1.5410 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 10.54 · 10.54±0.70(Predicted)
- color
- White to Off-White
- Water Solubility
- 19.03 g/L · 19.03g/L(temperature not stated)
- Merck
- 14 · 14,1397
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Toxicology
Drug Induced Liver Injury
Drug-Induced Liver Injury Severity and Toxicity (DILIst)
Bromisoval
DILI Positive
DOI:10.1016/j.drudis.2019.09.022
Safety data
- tsca
- TSCA listed
- rtecs
- YS3150000
- hs_code
- 2924.19.8000
- Toxicity
- LD50 in male mice (mmoles/kg): 3.25 i.p. (Mrongovius)
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312+P330-P501
Chemistry & industry
Pharmacology
ATC Code
N - Nervous system
QN - Nervous system
MeSH Pharmacological ClassificationDrugs used to induce drowsiness or sleep or to reduce psychological excitement or anxiety.
Uses & manufacturing
Use ClassificationPharmaceuticals
General Manufacturing InformationButanamide, N-(aminocarbonyl)-2-bromo-3-methyl-: INACTIVE
Applications
Uses2-Bromo-3-methylbutyrylurea is a hypnotic and sedative drug marketed over the counter in Asian under various brand names.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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