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CTK6C3550 structure
CTK6C3550 structure

CTK6C3550

Iupac Name:cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate
CAS No.:107753-78-6
Molecular Weight:575.68
1. Names and Identifiers
1.1 Name
CTK6C3550
1.2 Synonyms

2(1H)-Pyridinone, 3-chloro-5-methyl-

1.3 CAS No.
107753-78-6
1.4 CID
5717
1.5 Molecular Formula
C16H13N3O4S (isomer)
1.6 Inchi
InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35)
1.7 InChkey
YEEZWCHGZNKEEK-UHFFFAOYSA-N
1.8 Canonical Smiles
CC1=CC=CC=C1S(=O)(=O)NC(=O)C2=CC(=C(C=C2)CC3=CN(C4=C3C=C(C=C4)NC(=O)OC5CCCC5)C)OC
1.9 Isomers Smiles
CC1=CC=CC=C1S(=O)(=O)NC(=O)C2=CC(=C(C=C2)CC3=CN(C4=C3C=C(C=C4)NC(=O)OC5CCCC5)C)OC
2. Properties
3.1 Melting point
139℃
3.1 Refractive index
1.64
3.1 Precise Quality
575.20900
3.1 PSA
131.09000
3.1 logP
7.36510
3. Safety and Handling
4.1 Hazard Declaration
H413
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
3
4.1 RTECS
FB3966200
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 4

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

H413 May cause long lasting harmful effects to aquatic life

Precautionary statement(s)
Prevention

P273 Avoid release to the environment.

Response

none

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:575.68g/mol
  • Molecular Formula:C16H13N3O4S
  • Compound Is Canonicalized:True
  • XLogP3-AA:5.5
  • Exact Mass:575.20900695
  • Monoisotopic Mass:575.20900695
  • Complexity:1010
  • Rotatable Bond Count:9
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:124
  • Heavy Atom Count:41
  • Defined Atom Stereocenter Count:0
  • 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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