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YMEVIMJAUHZFMW-QQKODRLFSA-N structure
YMEVIMJAUHZFMW-QQKODRLFSA-N structure

YMEVIMJAUHZFMW-QQKODRLFSA-N

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
1. Names and Identifiers
1.1 Name
YMEVIMJAUHZFMW-QQKODRLFSA-N
1.2 CAS No.
78587-05-0
1.3 CID
13218777
1.4 Molecular Formula
C13H13ClO3S (isomer)
1.5 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
1.6 InChkey
XGWIJUOSCAQSSV-XHDPSFHLSA-N
1.7 Canonical Smiles
CC1C(SC(=O)N1C(=O)NC2CCCCC2)C3=CC=C(C=C3)Cl
1.8 Isomers Smiles
C[C@H]1[C@@H](SC(=O)N1C(=O)NC2CCCCC2)C3=CC=C(C=C3)Cl
2. Properties
3.1 Melting point
108-108.5℃
3.1 Refractive index
1.621
3.1 Precise Quality
352.10100
3.1 PSA
74.71000
3.1 logP
5.30950
3. Safety and Handling
4.1 Symbol
GHS09
4.1 Signal Word
Warning
4.1 Risk Statements
R50/53
4.1 Safety Statements
S60;S61
4.1 Hazard Declaration
H410
4.1 RIDADR
UN 3077
4.1 Caution Statement
P273-P501
4.1 WGK Germany
2
4.1 RTECS
XJ5396000
4. 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

5. Computational chemical data
  • Molecular Weight:352.877g/mol
  • Molecular Formula:C13H13ClO3S
  • Compound Is Canonicalized:True
  • XLogP3-AA:4.5
  • Exact Mass:352.1012268
  • Monoisotopic Mass:352.1012268
  • Complexity:448
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:74.7
  • 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
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