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Home> Encyclopedia > Hot Product Listed 5   > 5-Thia-1-azabicyclo[4.2.0]octane-2-carboxylicacid, 3-methylene-8-oxo-7-[(phenoxyacetyl)amino]-, (4-n...
793687-52-2 structure

5-Thia-1-azabicyclo[4.2.0]octane-2-carboxylicacid, 3-methylene-8-oxo-7-[(phenoxyacetyl)amino]-, (4-nitrophenyl)methyl ester,5-oxide, (2R,5S,6R,7R)-

Iupac Name:(2,5-dimethylcyclohexyl) N-carbamoylcarbamate
CAS No.:793687-52-2
Molecular Weight:214.265
Molecular Formula:C29H54O2 (isomer)
Names and Identifiers
Synonyms

(4-nitrophenyl)methyl 3-methylene-5,8-dioxo-7-(2-phenoxyacetylamino)-5-thia-1- azabicyclo[4.2.0]octane-2-carboxylate (4-nitrophenyl)methyl 3-methylene-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5$l^{4}-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (4-nitrophenyl)methyl 3-methylidene-5,8-dioxo-7-(2-phenoxyacetamido)-5??-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (4-nitrophenyl)methyl 3-methylidene-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5 3-methylidene-2-{[(4-nitrophenyl)methoxy]carbonyl}-8-oxo-7-(2-phenoxyacetamido)-5-thia-1-azabicyclo[4.2.0]octan-5-ium-5-olate 4-nitrobenzyl (2r-(2alpha,5beta,6alpha,7beta))-3-methylene-8-oxo-7-(phenoxyacetamido)-5-thia-1-azabicyclo(4.2.0)octane-2-carboxylate5-oxide 4-nitrobenzyl [2r-(2a,5beta,6a,7beta)]-3-methylene-8-oxo-7-(phenoxyacetamido)-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate 5-oxide 4-nitrobenzyl 3-methylidene-8-oxo-7-[(phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate 5-oxide 5-Thia-1-azabicyclo[4.2.0]octane-2-carboxylicacid, 3-methylene-8-oxo-7-[(phenoxyacetyl)amino]-, (4-nitrophenyl)methyl ester,5-oxide, [2R-(2a,5b,6a,7b)]- AC1L347D AE-641/40197999 AKOS000715170 AKOS022061638 AMBCB7799770 AN-39371 BAS 08330579 BG01180494 einecs 262-423-9 hbkwkogdthdllr-uhfffaoysa-n MCULE-2989232811 MOLPORT-002-013-235 MOLPORT-002-269-783 OPREA1_078903 ST50028325 STK384444

Inchi
InChI=1S/C10H18N2O3/c1-6-3-4-7(2)8(5-6)15-10(14)12-9(11)13/h6-8H,3-5H2,1-2H3,(H3,11,12,13,14)
InChkey
ACPDZVZIAYCDIN-UHFFFAOYSA-N
Canonical Smiles
CC1CCC(C(C1)OC(=O)NC(=O)N)C
Properties
Density
1.184
Safety and Handling
Specification

The 4-Nitrobenzyl [2R-(2alpha,5beta,6alpha,7beta)]-3-methylene-8-oxo-7-(phenoxyacetamido)-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate 5-oxide with the cas number 60771-27-9, is also called (2R,6β)-3-Methylene-2β-[[(4-nitrophenyl)methoxy]carbonyl]-8-oxo-7α-[(phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane5-oxide .This product can be supplied by Ningbo Sinova Import/Export Corp..

You can still convert the following datas into molecular structure :
1.N12[C@@H]([S@@](=O)CC([C@@H]2C(OCc2ccc([N+]([O-])=O)cc2)=O)=C)[C@@H](C1=O)NC(=O)COc1ccccc1
2.InChI=1/C23H21N3O8S/c1-14-13-35(32)22-19(24-18(27)12-33-17-5-3-2-4-6-17)21(28)25(22)20(14)23(29)34-11-15-7-9-16(10-8-15)26(30)31/h2-10,19-20,22H,1,11-13H2,(H,24,27)

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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:214.265g/mol
  • Molecular Formula:C29H54O2
  • Compound Is Canonicalized:True
  • Exact Mass:214.132
  • Monoisotopic Mass:214.132
  • Complexity:255
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:81.4A^2
  • Heavy Atom Count:15
  • 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:1
  • CACTVS Substructure Key Fingerprint: AAADceBzMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAHgAQAAAADRSggAIDCALABAAI AAAAGAAAAAAAAAAAAAAAAAGAAAIAAAAIAAAEASAAAAGAwDAOAAAAAAAAAACAAAIAABAAAAAAAAAA AA==
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