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Methanone, (6-chloro-3-pyridazinyl)(tetrahydro-1,4-oxazepin-4(5H)-yl)- structure
Methanone, (6-chloro-3-pyridazinyl)(tetrahydro-1,4-oxazepin-4(5H)-yl)- structure

Methanone, (6-chloro-3-pyridazinyl)(tetrahydro-1,4-oxazepin-4(5H)-yl)-

Iupac Name:2-[[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methylsulfonyl]-1H-benzimidazole
CAS No.: 117976-47-3
Molecular Weight:375.4
Modify Date.: 2022-03-15 17:29
1. Names and Identifiers
1.1 Name
Methanone, (6-chloro-3-pyridazinyl)(tetrahydro-1,4-oxazepin-4(5H)-yl)-
1.2 Synonyms

4-(6-Chloropyridazine-3-carbonyl)-1,4-oxazepane

1.3 CAS No.
117976-47-3
1.4 CID
11740183
1.5 Molecular Formula
C9H19NO2S (isomer)
1.6 Inchi
InChI=1S/C18H21N3O4S/c1-13-16(19-9-8-17(13)25-11-5-10-24-2)12-26(22,23)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21)
1.7 InChkey
KNYNPBSPFHFPML-UHFFFAOYSA-N
1.8 Canonical Smiles
CC1=C(C=CN=C1CS(=O)(=O)C2=NC3=CC=CC=C3N2)OCCCOC
1.9 Isomers Smiles
CC1=C(C=CN=C1CS(=O)(=O)C2=NC3=CC=CC=C3N2)OCCCOC
2. Properties
3.1 Melting point
64-66°C
3.1 Refractive index
1.603
3.1 Vapour pressure
0mmHg at 25°C
3.1 Precise Quality
375.12500
3.1 PSA
102.55000
3.1 logP
3.73630
3. Safety and Handling
4.1 RIDADR
NONH for all modes of transport
4. 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

5. Computational chemical data
  • Molecular Weight: 375.4g/mol
  • Molecular Formula: C9H19NO2S
  • Compound Is Canonicalized: True
  • XLogP3-AA: 2.1
  • Exact Mass: 375.12527733
  • Monoisotopic Mass: 375.12527733
  • Complexity: 539
  • Rotatable Bond Count: 8
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 6
  • Topological Polar Surface Area: 103
  • Heavy Atom Count: 26
  • 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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