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T6877696 structure
T6877696 structure

T6877696

Iupac Name:8-bromo-6-chloroimidazo[1,2-b]pyridazine
CAS No.:933190-51-3
Molecular Weight:232.465
1. Names and Identifiers
1.1 Name
T6877696
1.2 Synonyms

4-ethyl-n-(4-methanesulfonylphenyl)-4h,5h,6h,7h-thieno[3,2-c]pyridine-5-carboxamide MCULE-5738070902 MOLPORT-009-312-578 Z410658290

1.3 CAS No.
933190-51-3
1.4 CID
46835269
1.5 Molecular Formula
C21H27N5 (isomer)
1.6 Inchi
InChI=1S/C6H3BrClN3/c7-4-3-5(8)10-11-2-1-9-6(4)11/h1-3H
1.7 InChkey
LZEJQXOCRMRVNP-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CN2C(=N1)C(=CC(=N2)Cl)Br
1.9 Isomers Smiles
C1=CN2C(=N1)C(=CC(=N2)Cl)Br
2. Properties
3.1 Refractive index
1.767
3.1 Precise Quality
230.92000
3.1 PSA
30.19000
3.1 logP
2.14520
3. 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

4. Computational chemical data
  • Molecular Weight:232.465g/mol
  • Molecular Formula:C21H27N5
  • Compound Is Canonicalized:True
  • XLogP3-AA:2
  • Exact Mass:230.91989
  • Monoisotopic Mass:230.91989
  • Complexity:157
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:30.2
  • Heavy Atom Count:11
  • 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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8-BROMO-6-CHLOROIMIDAZO[1,2-B]PYRIDAZINE
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