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Home> Hot Product Listed S   > STOCK4S-43700
26166-37-0 structure

STOCK4S-43700

CAS No.:26166-37-0
Molecular Weight:343.511
Molecular Formula:C12H16N4O2 (isomer)
Names and Identifiers
Synonyms

(5e)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one AC1LQV9Z MOLPORT-002-610-795 ZINC1237229

Inchi
InChI=1S/C22H33NO2/c1-4-23-11-20(3)7-5-8-22-15(20)10-14(18(22)23)21-9-6-13(12(2)19(21)25)16(24)17(21)22/h13-19,24-25H,2,4-11H2,1,3H3/t13-,14+,15-,16+,17-,18?,19-,20+,21+,22+/m1/s1
InChkey
OVXLNQAYPUEDSI-ZBNNHZLTSA-N
Canonical Smiles
CCN1CC2(CCCC34C2CC(C31)C56C4C(C(CC5)C(=C)C6O)O)C
Isomers Smiles
CCN1CC2(CCCC34[C@@H]2C[C@@H]([C@H]31)[C@]56[C@H]4[C@H]([C@H](CC5)C(=C)
[C@H]6O)O)C
Properties
Vapour
1.4E-11mmHg at 25°C
Refractive Index
1.62
Safety and Handling
Safety Statements
Poison by ingestion and intravenous routes. When heated to decomposition it emits toxic fumes of NOx.
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 26166-37-0 EC: STOCK4S-43700 ·ECHA C&L Inventory for CAS: CAS: 26166-37-0 EC: STOCK4S-43700
Computational chemical data
  • Molecular Weight:343.511g/mol
  • Molecular Formula:C12H16N4O2
  • Compound Is Canonicalized:True
  • Exact Mass:343.251
  • Monoisotopic Mass:343.251
  • Complexity:662
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:43.7A^2
  • Heavy Atom Count:25
  • Defined Atom Stereocenter Count:9
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB6MAAAAAAAAAAAAAAAAAAAAYMAAAA8YMGDBYAWAGDAAAAAHgAACAAADzzhgAYCAAMAAgCA AgBCAAAAAAAgAAAAAAAIAAgAFAIAgQAEQAAEwACAEAHw0PMPgAAAAAAAAACCAAYAADAAASAACQAA AA==
 
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