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Home> Hot Product Listed M   > methyl 3-[(2-methoxypropanamido)sulfonyl]thiophene-2-carboxylate
127657-29-8 structure

methyl 3-[(2-methoxypropanamido)sulfonyl]thiophene-2-carboxylate

Iupac Name:3-ethoxycarbonyl-1,3-thiazolidine-4-carboxylic acid
CAS No.:127657-29-8
Molecular Weight:205.228
Molecular Formula:C18H19N3O4S (isomer)
Names and Identifiers
Synonyms

MCULE-4516714081 MOLPORT-030-038-784 Z762136056

Inchi
InChI=1S/C7H11NO4S/c1-2-12-7(11)8-4-13-3-5(8)6(9)10/h5H,2-4H2,1H3,(H,9,10)
InChkey
XBJWOGLKABXFJE-UHFFFAOYSA-N
Canonical Smiles
CCOC(=O)N1CSCC1C(=O)O
Properties
Melting Point
98 °C
Refractive Index
-120 ° (C=1, H2O)
Safety and Handling
Risk Statements
36
Safety Statements
26
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:205.228g/mol
  • Molecular Formula:C18H19N3O4S
  • Compound Is Canonicalized:True
  • Exact Mass:205.041
  • Monoisotopic Mass:205.041
  • Complexity:221
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:92.1A^2
  • Heavy Atom Count:13
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBiOABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgQACAAACCjlwAaCCAMABggI AACQGAAAAABAABAAAAGIAAACAAAgACAIQAAABgAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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