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Home> Hot Product Listed T   > T6816744
53251-94-8 structure

T6816744

Iupac Name:4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-(6,6-dimethyl-4-bicyclo[3.1.1]heptanyl)ethoxy]ethyl]morpholin-4-ium;bromide
CAS No.:53251-94-8
Molecular Weight:591.425
Molecular Formula:C14H10CLFN2O2 (isomer)
Names and Identifiers
Synonyms

1-(1-benzothiophene-2-carbonyl)piperidine-3-carboxylic acid AKOS009107697 MCULE-1183100554 MOLPORT-009-527-362 Z224148978

Inchi
InChI=1S/C26H41BrNO4.BrH/c1-26(2)21-6-5-19(22(26)16-21)7-11-31-12-8-28(9-13-32-14-10-28)18-20-15-24(29-3)25(30-4)17-23(20)27;/h15,17,19,21-22H,5-14,16,18H2,1-4H3;1H/q+1;/p-1
InChkey
IKGXLCMLVINENI-UHFFFAOYSA-M
Canonical Smiles
CC1(C2CCC(C1C2)CCOCC[N+]3(CCOCC3)CC4=CC(=C(C=C4Br)OC)OC)C.[Br-]
Properties
Melting Point
159-1640C
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H410 Very toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

P273 Avoid release to the environment.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P391 Collect spillage.

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:591.425g/mol
  • Molecular Formula:C14H10CLFN2O2
  • Compound Is Canonicalized:True
  • Exact Mass:591.138
  • Monoisotopic Mass:589.14
  • Complexity:596
  • Rotatable Bond Count:10
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:36.9A^2
  • Heavy Atom Count:33
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:3
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADcfB6OAAAGAAAAAAAAAAAAABgAAAAAAA8YMEAAAAAAAABAAAAHgBAAAABrwThmAYyBoMABACA AiBCAACCCAAgIAQAiAAOjKgPJiKEsRuHMCpkwBGaqhew0PIPoBABAIAAwADAIAYBACGAAAAAAAAA AA==
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