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Home> Hot Product Listed M   > MLS001209002
78587-05-0 structure

MLS001209002

Iupac Name:(4S,5S)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide
CAS No.:78587-05-0
Molecular Weight:352.877
Molecular Formula:C7H4F3N3O (isomer)
Names and Identifiers
Synonyms

AK481047 CHEMBL1328998 mfcd09997623 MOLPORT-006-702-707 smr000524687 zx-cm004157

Inchi
InChI=1S/C17H21ClN2O2S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h7-11,14-15H,2-6H2,1H3,(H,19,21)/t11-,15+/m0/s1
InChkey
XGWIJUOSCAQSSV-XHDPSFHLSA-N
Canonical Smiles
CC1C(SC(=O)N1C(=O)NC2CCCCC2)C3=CC=C(C=C3)Cl
Isomers Smiles
C[C@H]1[C@@H](SC(=O)N1C(=O)NC2CCCCC2)C3=CC=C(C=C3)Cl
Properties
Melting Point
108-108.5℃
Refractive Index
1.621
Safety and Handling
Risk Statements
R50/53
Safety Statements
S60;S61
Transport
UN 3077
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 78587-05-0 EC: MLS001209002 ·ECHA C&L Inventory for CAS: CAS: 78587-05-0 EC: MLS001209002
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H410 Very toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P273 Avoid release to the environment.

Response

P391 Collect spillage.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:352.877g/mol
  • Molecular Formula:C7H4F3N3O
  • Compound Is Canonicalized:True
  • Exact Mass:352.101
  • Monoisotopic Mass:352.101
  • Complexity:448
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:74.7A^2
  • Heavy Atom Count:23
  • 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: AAADceB7MABEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABAAAAHgYQAAAADCrFWCSzAIPAAAiI AiBCEAACAABgBRAIiIAIAoiIICKhkxGEIAAolyIIiAcQgIAOBAAAAAAAAAAIAAAAAAAAAAAAAAAA AA==
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