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Home> Encyclopedia > Hot Product Listed E   > Ethanaminium,N,N-diethyl-N-methyl-2-[(3-methyl-1-oxo-2-phenylpentyl)oxy]-, bromide (1:1)
90-22-2 structure

Ethanaminium,N,N-diethyl-N-methyl-2-[(3-methyl-1-oxo-2-phenylpentyl)oxy]-, bromide (1:1)

Iupac Name:diethyl-methyl-[2-(3-methyl-2-phenylpentanoyl)oxyethyl]azanium;bromide
CAS No.:90-22-2
EINECS(EC#): 201-977-8
Molecular Weight:386.374
Molecular Formula:C19H32BrNO2 (isomer)
Names and Identifiers
Synonyms

2-((3-methyl-2-phenylvaleryl)oxy)-n,n-diethyl-n-methyl-ethanaminiubromid 2-diethylaminoethyl 2-phenyl-3-methylvalerate methyl bromide 2-diethylaminoethyl 3-methyl-2-phenylvalerate methylbromide 2-diethylaminoethyl2-phenyl-3-methylvaleratemethylbromide 2-diethylaminoethyl3-methyl-2-phenylvaleratemethylbromide 2-Phenyl-3-methylvaleric acid b-(diethylamino)ethyl ester bromomethylate 3-methyl-2-phenylvaleric acid 2-diethylaminoethyl ester methyl bromide 3-methyl-2-phenylvaleric acid diethyl(2-hydroxyethyl)methylammonium bromide ester 3-methyl-2-phenylvalericacid2-diethylaminoethylestermethylbromide A11204 AC-19311 AC1L1NSS AC1LBKMW AC1Q1RI3 AKOS015902836 ammonium, diethyl(2-hydroxyethyl)methyl-, bromide, 3-methyl-2-phenylvalerate Ammonium,diethyl(2-hydroxyethyl)methyl-, bromide, 3-methyl-2-phenylvalerate (8CI) AN-42512 ANW-42004 AS-14890 Barespan bromide c19h32brno2 c19h32no2.br CHEBI:32288 CTK8B3220 D01538 diethyl(2-hydroxyethyl)methylammonium 3-methyl-2-phenylvalerate bromide diethyl(2-hydroxyethyl)methyl-ammonium bromide 3-methyl-2-phenylvalerate diethyl(methyl)(2-(3-methyl-2-phenylvaleryloxy)ethyl)ammonium bromide diethyl-methyl-[2-(3-methyl-2-phenyl-pentanoyl)oxyethyl]ammonium bromide diethyl-methyl-[2-(3-methyl-2-phenylpentanoyl)oxyethyl]azanium diethyl-methyl-[2-(3-methyl-2-phenylpentanoyl)oxyethyl]azanium bromide dsstox_gsid_49027 DTXSID5049027 ediposin einecs 201-977-8 Elist Epidosan epidosin epidozin ethanaminium, 2-((3-methyl-2-phenylvaleryl)oxy)-n,n-diethyl-n-methyl-, bromide Ethanaminium,N,N-diethyl-N-methyl-2-[(3-methyl-1-oxo-2-phenylpentyl)oxy]-, bromide (9CI) I14-19970 KB-258405 Letamate LS-17431 MCULE-3075031494 mfcd00031617 MLS006010085 MOLPORT-003-910-566 murel n,n-diethyl-n-methyl-2-((3-methyl-1-oxo-2-phenylpent yl)oxy)ethanaminium n,n-diethyl-n-methyl-2-((3-methyl-2-phenylpentanoyl)-oxy)ethanaminium bromide n,n-diethyl-n-methyl-2-(3-methyl-2-phenylvaleryloxy)ethylammonium bromide n,n-diethyl-n-methyl-2-[(3- methyl-1-oxo-2-phenylpentyl)- oxy]ethanammonium bromide n,n-diethyl-n-methyl-2-[(3-methyl-1-oxo-2-phenylpentyl)-oxy] ethanammonium bromide n,n-diethyl-n-methyl-2-[(3-methyl-1-oxo-2-phenylpentyl)oxy]ethanaminium bromide n,n-diethyl-n-methyl-2-[(3-methyl-1-oxo-2-phenylpentyl)-oxy]ethanammonium bromide n,n-diethyl-n-methyl-2-[(3-methyl-2-phenylpentanoyl)oxy]ethanaminium bromide n-[2-(2-methyl-1-phenylbutylcarbonyloxy)ethyl]diethylmethylammonium bromide NCGC00185757-01 phenylmethylvaleriansaeure-beta-diaethylaminoaethylester-brommethylat phenylmethylvaleriansaeure-beta-diaethylaminoaethylester-brommethylat [german] Release V resitan S 78 SCHEMBL249506 shinmetane (tn) smr004701230 sr-01000883681 SR-01000883681-1 ST24031258 TR-031605 valeric acid, 3-methyl-2-phenyl-, ester with diethyl(2-hydroxyethyl)methylammonium bromide valethamate bromide valethamate bromide (jan) valethamate bromide [jan] valethamate bromide(jan) Velamate W-100337

Inchi
InChI=1S/C19H32NO2.BrH/c1-6-16(4)18(17-12-10-9-11-13-17)19(21)22-15-14-20(5,7-2)8-3;/h9-13,16,18H,6-8,14-15H2,1-5H3;1H/q+1;/p-1
InChkey
CEJGGHKJHDHLAZ-UHFFFAOYSA-M
Canonical Smiles
CCC(C)C(C1=CC=CC=C1)C(=O)OCC[N+](C)(CC)CC.[Br-]
Safety and Handling
Safety

Poison by ingestion, subcutaneous, and intravenous routes. See also ESTERS and BROMIDES. When heated to decomposition it emits very toxic fumes of NOx, NH3, and Br.

Toxicity

mouse LD50 intravenous 4200ug/kg (4.2mg/kg)   Drugs in Japan Vol. 6, Pg. 352, 1982.
mouse LD50 oral 330mg/kg (330mg/kg) PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE Arzneimittel-Forschung. Drug Research. Vol. 5, Pg. 599, 1955.
mouse LD50 subcutaneous 105mg/kg (105mg/kg)   Oyo Yakuri. Pharmacometrics. Vol. 8, Pg. 245, 1974.
rabbit LD50 intravenous 9500ug/kg (9.5mg/kg)   "Handbook of Analytical Toxicology," Sunshine, I., ed., Cleveland, OH, Chemical Rubber Co., 1969Vol. -, Pg. 123, 1969.
rat LD50 intravenous 4200ug/kg (4.2mg/kg)   Drugs in Japan Vol. 6, Pg. 352, 1982.
rat LD50 oral 1260mg/kg (1260mg/kg)   Drugs in Japan Vol. 6, Pg. 352, 1982.
rat LD50 subcutaneous 575mg/kg (575mg/kg)   Drugs in Japan Vol. 6, Pg. 352, 1982.

Specification

As aqueous solution, the storage of  Valethamate bromide (90-22-2)  is stable. As 0.6% ampuled solution, it is showed that Valethamate bromide (90-22-2)  has no loss after one year at room temp.

MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Acute toxicity - Inhalation, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/…if you feel unwell.

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P312 Call a POISON CENTER/doctor/…if you feel unwell.

P321 Specific treatment (see ... on this label).

P362+P364 Take off contaminated clothing and wash it before reuse.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:386.374g/mol
  • Molecular Formula:C19H32BrNO2
  • Compound Is Canonicalized:True
  • Exact Mass:385.162
  • Monoisotopic Mass:385.162
  • Complexity:319
  • Rotatable Bond Count:10
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:26.3A^2
  • Heavy Atom Count:23
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:2
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADcfB6MAAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAAAAAADQDhmAYyCIMABACI AiDSCAACAAAgAAAIiAEIAIgKIDKAFRCDIAAkwAGYiAeIyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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