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T6601733 structure
T6601733 structure

T6601733

Iupac Name:disodium;dichloride
CAS No.:12258-98-9
Molecular Weight:316.26256
1. Names and Identifiers
1.1 Name
T6601733
1.2 Synonyms

MCULE-4776122822 MOLPORT-009-561-565 n-[1-(2-methoxyethyl)-1h-pyrazol-4-yl]-decahydroisoquinoline-2-carboxamide Z596219412

1.3 CAS No.
12258-98-9
1.4 CID
6398980
1.5 Molecular Formula
C23H23N3O3S (isomer)
1.6 Inchi
InChI=1S/2ClH.2Na/h2*1H;;/q;;2*+1/p-2
1.7 InChkey
OKBPCTLSPGDQBO-UHFFFAOYSA-L
1.8 Canonical Smiles
[Na+].[Na+].[Cl-].[Cl-]
1.9 Isomers Smiles
[Na+].[Na+].[Cl-].[Cl-]
2. 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

3. Computational chemical data
  • Molecular Weight:316.26256g/mol
  • Molecular Formula:C23H23N3O3S
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:115.9172440
  • Monoisotopic Mass:115.9172440
  • Complexity:0
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:0
  • Heavy Atom Count:4
  • 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:4