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Home> Hot Product Listed Z   > ZINC34959433
199191-69-0 structure

ZINC34959433

Iupac Name:5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one;methanesulfonic acid;trihydrate
CAS No.:199191-69-0
Molecular Weight:563.081
Molecular Formula:C13H12F2N2O2 (isomer)
Names and Identifiers
Synonyms

[(4-ethoxy-3-methoxybenzyl)amino]acetic acid AKOS009292203 AN-465/43467217 glycine, n-(4-ethoxy-3-methoxybenzyl)- (7ci,8ci) MOLPORT-008-430-558 n-(4-ethoxy-3-methoxybenzyl)glycine STL231949

Inchi
InChI=1S/C21H21ClN4OS.CH4O3S.3H2O/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21;1-5(2,3)4;;;/h1-4,11,13H,5-10,12H2,(H,23,27);1H3,(H,2,3,4);3*1H2
InChkey
WLQZEFFFIUHSJB-UHFFFAOYSA-N
Canonical Smiles
CS(=O)(=O)O.C1CN(CCN1CCC2=C(C=C3C(=C2)CC(=O)N3)Cl)C4=NSC5=CC=CC=C54.O.O.O
Properties
Vapour
1.13E-29mmHg at 25°C
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:563.081g/mol
  • Molecular Formula:C13H12F2N2O2
  • Compound Is Canonicalized:True
  • Exact Mass:562.132
  • Monoisotopic Mass:562.132
  • Complexity:665
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:11
  • Topological Polar Surface Area:143A^2
  • Heavy Atom Count:36
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:5
  • CACTVS Substructure Key Fingerprint: AAADceB7uABkAAAAAAAAAAAAAAAAAWLAAAA8YIAAAAAAAFgB9AAAHgYQSAAADArB2iSz8dPAAIKs AidycHCDABAhBwBJmDkoZpiIYLLBn5GUIAxglALIyAcciMCODAACAAIHAAAYAAQABA4AAAAAAAAA AA==
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