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Home> Hot Product Listed S   > STOCK2S-58676
121808-62-6 structure

STOCK2S-58676

Iupac Name:(4R)-3-[(2S)-5-oxopyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carboxylic acid
CAS No.:121808-62-6
Molecular Weight:244.265
Molecular Formula:C12H11BRCLN3OS2 (isomer)
Names and Identifiers
Synonyms

3-thiophen-3-yl-1,2-oxazole-5-carbonitrile AC1LYLAH AKOS022133907 MOLPORT-002-569-306 ZINC2310008

Inchi
InChI=1S/C9H12N2O4S/c12-7-2-1-5(10-7)8(13)11-4-16-3-6(11)9(14)15/h5-6H,1-4H2,(H,10,12)(H,14,15)/t5-,6-/m0/s1
InChkey
UUTKICFRNVKFRG-WDSKDSINSA-N
Canonical Smiles
C1CC(=O)NC1C(=O)N2CSCC2C(=O)O
Isomers Smiles
C1CC(=O)N[C@@H]1C(=O)N2CSC[C@H]2C(=O)O
Properties
Melting Point
194-198℃ (dec.)
Alpha
D25 -150° (c = 2 in 5N HCl)
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:244.265g/mol
  • Molecular Formula:C12H11BRCLN3OS2
  • Compound Is Canonicalized:True
  • Exact Mass:244.052
  • Monoisotopic Mass:244.052
  • Complexity:346
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:112A^2
  • Heavy Atom Count:16
  • Defined Atom Stereocenter Count:2
  • 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: AAADccBzOABAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASACAPAAggI AAGQGAAAAABAABAAAIGIAAACQBIggCAUQAAAFgCQAAAcAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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