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Home> Hot Product Listed M   > MOLPORT-005-432-314
486-90-8 structure

MOLPORT-005-432-314

CAS No.:486-90-8
Molecular Weight:244.338
Molecular Formula:C15H13CLN2OS (isomer)
Names and Identifiers
Synonyms

3-{[1-(pyridin-2-yl)ethyl]sulfamoyl}benzoic acid AKOS017267052 MCULE-6158867598 Z53033286

Inchi
InChI=1S/C15H20N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h3,5-6,11-13H,1-2,4,7-10H2
InChkey
FQEQMASDZFXSJI-UHFFFAOYSA-N
Canonical Smiles
C1CCN2CC3CC(C2C1)CN4C3=CC=CC4=O
Properties
Melting Point
205-206℃
Vapour
1.73E-08mmHg at 25°C
Refractive Index
1.628
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:244.338g/mol
  • Molecular Formula:C15H13CLN2OS
  • Compound Is Canonicalized:True
  • Exact Mass:244.158
  • Monoisotopic Mass:244.158
  • Complexity:440
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:23.6A^2
  • Heavy Atom Count:18
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:3
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceBzIAAAAAAAAAAAAAAAAAAAAAAAAAAsWLEAAAAWAACwAAAAHgAAAAAADSjBgAQAAAMAAACI ACVSUACAAAAgAgAICAAIAEgIAAIAwQAEAAAAhgCIgYMQgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
 
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