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Home> Hot Product Listed 8   > [8-chloro-4-methyl-5,5-dioxo-3-(pyridin-2-ylcarbamoyl)-5$l^{6},9-dithia-4-azabicyclo[4.3.0]nona-2,7,...
13114-72-2 structure

[8-chloro-4-methyl-5,5-dioxo-3-(pyridin-2-ylcarbamoyl)-5$l^{6},9-dithia-4-azabicyclo[4.3.0]nona-2,7,10-trien-2-yl] 2,2-dimethylpropanoate

Iupac Name:3-methyl-1,1-diphenylurea
CAS No.:13114-72-2
Molecular Weight:226.279
Molecular Formula:C54H76N2O10 (isomer)
Names and Identifiers
Synonyms

[6-chloro-2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)thieno[2,3-e]thiazin-4-yl] 2,2-dimethylpropanoate 2,2-dimethylpropanoic acid 6-chloro-2-methyl-3-((pyridin-2-ylamino)carbonyl)- 2h-thieno(2,3-e)-1,2- thiazin-4-yl ester s,s-dioxide AC1MISH5 DTXSID00153924 HE210402 LS-121404 propanoic acid, 2,2-dimethyl-, 6-chloro-2-methyl-3-((2-pyridinylamino)carbonyl)-2h-thieno(2,3-e)-1,2-thiazin-4-yl ester, s,s-dioxide

Inchi
InChI=1S/C14H14N2O/c1-15-14(17)16(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3,(H,15,17)
InChkey
IMFYAZJNDOZIFV-UHFFFAOYSA-N
Canonical Smiles
CNC(=O)N(C1=CC=CC=C1)C2=CC=CC=C2
Properties
Density
1.76
Melting Point
171 - 173 C
Boiling Point
421.5°C at 760 mmHg
Vapour
5E-07mmHg at 25°C
Refractive Index
1.615
Safety and Handling
Safety Statements
36/37
Transport
100kgs
Reach Info
This substance has been officially registered by enterprises.
ECHA (EU chemicals Management Agency) published the completed registration file as follows:
Completed registration file:
Registered as ubmitted Total tonnage band  
FULL JOINT 0_10 view >
Registered companies:
Registrant / Supplier details Latest dossier received
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MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:226.279g/mol
  • Molecular Formula:C54H76N2O10
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.5
  • Exact Mass:226.111
  • Monoisotopic Mass:226.111
  • Complexity:225
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:32.3A^2
  • Heavy Atom Count:17
  • 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
  • CACTVS Substructure Key Fingerprint: AAADccBzIAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQAAAACAiBEAQzwIPAAACI ACRCUACCAAAhAgAIiIAIZIiIIGLAkZGEIAhohgLIyCcQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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Recommended Suppliers
  • Tel:+1-(856)-722 7037
  • Fax:+1-(856)-439 1977
  • Tel:+1-510-219-6317
  • Fax:+1-510-675-0318
  • Tel:+1-(908)-474-9393
  • Fax:+1-(908)-636-2273
 
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