Valethamate Bromide

HCID 7010

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Basic information

CAS: 90-22-2
Standard SMILES: CCC(C)C(C(=O)OCC[N+](C)(CC)CC)c1ccccc1.[Br-]
InChIKey: CEJGGHKJHDHLAZ-UHFFFAOYSA-M
Molecular formula: C19H32BrNO2
Average molar mass: 386.4 g/mol
Monoisotopic mass: 385.16164

Overview

Valethamate bromide is an alkylbenzene.

Names & identifiers

Preferred name: Valethamate Bromide
IUPAC: diethyl-methyl-[2-(3-methyl-2-phenylpentanoyl)oxyethyl]azanium bromide
English name: Valethamate bromide
Molecular formula: C19H32BrNO2
Molecular weight: 386.37

Names & synonyms

valethamate bromide90-22-2EpidosinResitan6XFR940M2A2-Diethylaminoethyl 2-phenyl-3-methylvalerate methyl bromide3-Methyl-2-phenylvaleric acid 2-diethylaminoethyl ester methyl bromideDiethyl(2-hydroxyethyl)methylammonium 3-methyl-2-phenylvalerate bromideRefChem:901594201-977-8EdiposinEpidozin

Show more names

valethamateS 78ElistVelamateBarespan

MurelValethamate (bromide)Valethamate bromide [JAN]MFCD00031617N,N-Diethyl-N-methyl-2-((3-methyl-2-phenylpentanoyl)oxy)ethanaminium bromideDTXSID5049027diethyl-methyl-[2-(3-methyl-2-phenylpentanoyl)oxyethyl]azanium;bromideN,N-Diethyl-N-methyl-2-((3-methyl-2-phenylpentanoyl)oxy)ethan-1-aminium bromide

Database identifiers

CAS: 90-22-2
PubChem CID: 7010
DTXSID: DTXSID5049027
ChEMBL: CHEMBL2107687
ChEBI: CHEBI:32288
UNII: 6XFR940M2A
EC Number: 201-977-8

Properties

Computed structural properties

Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 10
Heavy atoms: 23
Formal charge: 0
Complexity: 319

Physicochemical properties

Melting point: 120 · 120-127℃
RTECS: 7600000 · BP7600000
storage temp.: Inert atmosphere,Room Temperature
Water Solubility: almost transparency in Water
solubility: 100 mg/mL · DMSO : 100 mg/mL (258.82 mM; Need ultrasonic)
form: Powder
color: White to Almost white
Merck: 14 · 14,9906
CAS DataBase Reference: 90 · 90-22-2(CAS DataBase Reference)
FDA UNII: 6 XFR940M2A · 6XFR940M2A
ATC code: 3 AX14 · A03AX14
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
HS Code: 2923.9 · 2923.90.0100

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 · 4 items

Warning

H302+H312+H332 (97.5%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

hs_code: 2923.90.0100
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Upstream & downstream products

Upstream raw materials

Suppliers59 total

北京华美互利生物化工010-56205725 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

艾吉析科技（上海）有限公司17717235263 · [email protected]

杭州品高化工有限公司0571-87658025 · [email protected]

Additional notes

DefinitionChEBI: Valethamate bromide is an alkylbenzene.

Related reactions

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Compound notes

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