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Home> Hot Product Listed P   > Phosphorothioic acid,O,O-diethyl O-[6-(hexyloxy)-3-pyridazinyl] ester
84-36-6 structure

Phosphorothioic acid,O,O-diethyl O-[6-(hexyloxy)-3-pyridazinyl] ester

Iupac Name:methyl (1R,15S,17R,18R,19S,20S)-17-(4-ethoxycarbonyloxy-3,5-dimethoxybenzoyl)oxy-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CAS No.:84-36-6
Molecular Weight:666.724
Molecular Formula:C25H32O9 (isomer)
Names and Identifiers
Synonyms

AC1L54NZ BRN 0893677 diethoxy-(6-hexoxypyridazin-3-yl)oxy-sulfanylidene- DTXSID90185810 LP085119 LS-108637 O,O-Diethyl O-(6-(hexyloxy)-3-pyridazinyl) phosphorothioate o,o-diethyl o-6-(hexyloxy)pyridazin-3-yl phosphorothioate Phosphorothioic acid, O,O-diethyl O-(6-(hexyloxy)-3-pyridazinyl) ester SCHEMBL11680971

Inchi
InChI=1S/C35H42N2O11/c1-7-46-35(40)48-31-26(42-3)12-18(13-27(31)43-4)33(38)47-28-14-19-17-37-11-10-22-21-9-8-20(41-2)15-24(21)36-30(22)25(37)16-23(19)29(32(28)44-5)34(39)45-6/h8-9,12-13,15,19,23,25,28-29,32,36H,7,10-11,14,16-17H2,1-6H3/t19-,23+,25-,28-,29+,32+/m1/s1
InChkey
ZCDNRPPFBQDQHR-SSYATKPKSA-N
Canonical Smiles
CCOC(=O)OC1=C(C=C(C=C1OC)C(=O)OC2CC3CN4CCC5=C(C4CC3C(C2OC)C(=O)OC)NC6=C5C=CC(=C6)OC)OC
Isomers Smiles
CCOC(=O)OC1=C(C=C(C=C1OC)C(=O)O[C@@H]2C[C@@H]3CN4CCC5=C([C@H]4C[C@@H]3
[C@@H]([C@H]2OC)C(=O)OC)NC6=C5C=CC(=C6)OC)OC
Properties
Melting Point
175°C
Boiling Point
370.5°C at 760 mmHg
Refractive Index
1.615
Flash Point
437.2°C
Safety and Handling
Safety Statements
Poison by subcutaneous, intravenous, and intraperitoneal routes. Moderately toxic by ingestion. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of NOx.
HazardClass
6.1(b)
PackingGroup
III
Transport
1544
Reach Info
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

Computational chemical data
  • Molecular Weight:666.724g/mol
  • Molecular Formula:C25H32O9
  • Compound Is Canonicalized:True
  • Exact Mass:666.279
  • Monoisotopic Mass:666.279
  • Complexity:1130
  • Rotatable Bond Count:13
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:12
  • Topological Polar Surface Area:144A^2
  • Heavy Atom Count:48
  • Defined Atom Stereocenter Count:6
  • 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: AAADcfB/PAAAAAAAAAAAAAAAAAAAAWAAAAA8eMECAAAAAFix9AAAHgAQAAAADTzhngYyzvPJlACo AyTyTACCiCAlIiAImSE+7NgdZ/bEtZu2Mypn8B3O6Yf6/f/eoAABCgACQABAAAYUADSAAAAAAAAA AA==
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  • Tel:021-51320180 021-51320373
  • Fax:021-51320178
  • Tel:+86-0311-66562153
  • Fax:
  • Tel:86-21-68404353-215
  • Fax:
  • Tel:+44 (0)208 191 7890
  • Fax:
  • Tel:1-631-5046093
  • Fax:1-631-6147828
  • Tel:1-631-5046093
  • Fax:1-631-6147828
 
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