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Home> Encyclopedia > Hot Product Listed 5   > 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 3-methoxy-8-oxo-7-[(phenoxyacetyl)amino]-, dip...
567-19-1 structure

5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 3-methoxy-8-oxo-7-[(phenoxyacetyl)amino]-, diphenylmethyl ester, 5-oxide,[5R-(5a,6a,7b)]- (9CI)

Iupac Name:3-chloro-1,2-benzothiazole 1,1-dioxide
CAS No.:567-19-1
Molecular Weight:201.624
Molecular Formula:C21H24N2O3 (isomer)
Names and Identifiers
Synonyms

AC1L3QR2 benzhydryl (6r)-3-methoxy-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5 diphenylmethyl (5r-(5alpha,6alpha,7beta))-3-methoxy-8-oxo-7-(phenoxyacetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate 5-oxide diphenylmethyl (5s-(5alpha,6beta,7alpha))-3-methoxy-8-oxo-7-(phenoxyacetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate 5-oxide diphenylmethyl [5R-(5alpha,6alpha,7beta)]-3-methoxy-8-oxo-7-(phenoxyacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate 5-oxide einecs 260-809-1 einecs 260-810-7 HE355191

Inchi
InChI=1S/C7H4ClNO2S/c8-7-5-3-1-2-4-6(5)12(10,11)9-7/h1-4H
InChkey
VBEJRJPHNPIURV-UHFFFAOYSA-N
Canonical Smiles
C1=CC=C2C(=C1)C(=NS2(=O)=O)Cl
Properties
Density
1.57
Boiling Point
°Cat760mmHg
Refractive Index
1.695
Flash Point
265.8°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:201.624g/mol
  • Molecular Formula:C21H24N2O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.4
  • Exact Mass:200.965
  • Monoisotopic Mass:200.965
  • Complexity:317
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:54.9A^2
  • Heavy Atom Count:12
  • 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:1
  • CACTVS Substructure Key Fingerprint: AAADcYBiMABEAAAAAAAAAAAAAAAAAQAAAAAwAAAAAAAAAEABAAAAHAYAQAAADAKBWAAwAYAAAAKg AiBiAHBCABAgAAAIiBggApgIIKKBERCAIAAggAAIiAcAgAAOAAAAAAAEAAAAAAAAAAgAAAAAAAAA AA==
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