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Home> Hot Product Listed S   > SOTERENOL
82935-36-2 structure

SOTERENOL

Iupac Name:2,6-diethoxybenzoic acid
CAS No.:82935-36-2
EINECS(EC#): 286-092-5
Molecular Weight:210.229
Molecular Formula:C13H8CL5NNAO3S (isomer)
Names and Identifiers
Synonyms

2-(Methylsulfonylamino)-4-[1-hydroxy-2-(isopropylamino)ethyl]phenol 2'-hydroxy-5'-(1-hydroxy-2-(isopropylamino)ethyl)methanesulfonailide AC1L1AJU bdbm50106804 CHEMBL30746 methanesulfonamide, n-(2-hydroxy-5-(1-hydroxy-2-((1-methylethyl)amino)ethyl)phenyl)- n-[2-hydroxy-5-(1-hydroxy-2-isopropylamino-ethyl)-phenyl]-methanesulfonamide N-[2-Hydroxy-5-[1-hydroxy-2-(isopropylamino)ethyl]phenyl]methanesulfonamide n-[2-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl]methanesulfonamide N-[2-Hydroxy-5-[1-hydroxy-2-[(1-methylethyl)amino]ethyl]phenyl]methanesulfonamide SCHEMBL119138 Soterenol soterenol [inn] soterenolum soterenolum [inn-latin] Soternol

Inchi
InChI=1S/C11H14O4/c1-3-14-8-6-5-7-9(15-4-2)10(8)11(12)13/h5-7H,3-4H2,1-2H3,(H,12,13)
InChkey
XUIVSLVJEQVKLB-UHFFFAOYSA-N
Canonical Smiles
CCOC1=C(C(=CC=C1)OCC)C(=O)O
Properties
Melting Point
131-135 °C(lit.)
Refractive Index
1.521
Flash Point
173.2°C
Safety and Handling
Safety Statements
WGK Germany 3
Safety

Poison by ingestion, subcutaneous, intravenous and intraperitoneal routes. When heated to decomposition it emits very toxic fumes of SOx and NOx. See also SOTERENOL HYDROCHLORIDE.

Toxicity
1.    

orl-mus LD50:1140 mg/kg

    JPETAB    Journal of Pharmacology and Experimental Therapeutics. 164 (1968),290.
2.    

ipr-mus LD50:335 mg/kg

    JPETAB    Journal of Pharmacology and Experimental Therapeutics. 164 (1968),290.
3.    

ivn-mus LD50:47 mg/kg

    JPETAB    Journal of Pharmacology and Experimental Therapeutics. 164 (1968),290.
4.    

ivn-dog LD50:1 mg/kg

    JPETAB    Journal of Pharmacology and Experimental Therapeutics. 164 (1968),290.
5.    

orl-gpg LD50:41 mg/kg

    JPETAB    Journal of Pharmacology and Experimental Therapeutics. 164 (1968),290.
6.    

scu-gpg LD50:14 mg/kg

    JPETAB    Journal of Pharmacology and Experimental Therapeutics. 164 (1968),290.
Computational chemical data
  • Molecular Weight:210.229g/mol
  • Molecular Formula:C13H8CL5NNAO3S
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.4
  • Exact Mass:210.089
  • Monoisotopic Mass:210.089
  • Complexity:191
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:55.8A^2
  • Heavy Atom Count:15
  • 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: AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyDoAABgCI AiDSCAACCAAkIAAIiAEGCMgMJzaENRqCeWCl4BUIuQeI6CyOAAAACAAIAAAAAAAQABAAAAAAAAAA AA==
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