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Home> Hot Product Listed S   > STK503118
130018-87-0 structure

STK503118

Iupac Name:2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid;dihydrochloride
CAS No.:130018-87-0
Molecular Weight:461.808
Molecular Formula:C26H19BRN2O4 (isomer)
Names and Identifiers
Synonyms

4-(5-(tert-butyl)-1,2,4-oxadiazol-3-yl)benzoic acid 4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)benzoic acid AK420279 AKOS005171252 ALBB-004336 imed803391503 mfcd12026875 MOLPORT-006-066-911 SBB047308 SCHEMBL12171143 ZINC34924974 zx-an004304

Inchi
InChI=1S/C21H25ClN2O3.2ClH/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26;;/h1-9,21H,10-16H2,(H,25,26);2*1H/t21-;;/m1../s1
InChkey
PGLIUCLTXOYQMV-GHVWMZMZSA-N
Canonical Smiles
C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl.Cl.Cl
Properties
Melting Point
215-220℃
Alpha
D25 -12.79° (c = 1 in water)
HS Code
29335990
Safety and Handling
Risk Statements
22-50/53
Safety Statements
60-61
Transport
UN 3077 9 / PGIII
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 130018-87-0 EC: STK503118 ·ECHA C&L Inventory for CAS: CAS: 130018-87-0 EC: STK503118
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H400 Very toxic to aquatic life

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:461.808g/mol
  • Molecular Formula:C26H19BRN2O4
  • Compound Is Canonicalized:True
  • Exact Mass:460.109
  • Monoisotopic Mass:460.109
  • Complexity:443
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:53A^2
  • Heavy Atom Count:29
  • Defined Atom Stereocenter Count:1
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:3
  • CACTVS Substructure Key Fingerprint: AAADceB7MAAGAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgIACAAADCrhmCYwCIMABgCI AiDSCAKCAAAgBQAIiABIBogLYCKBkxWXIAhggACbiAcQgMAOBAAAAAAAAAAIAAAAAAAAAAAAAAAA AA==
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