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Home> Hot Product Listed P   > PB278262896
303137-00-0 structure

PB278262896

Iupac Name:(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;sulfuric acid;hydrate
CAS No.:303137-00-0
Molecular Weight:440.511
Molecular Formula:C15H16N2O6S (isomer)
Names and Identifiers
Synonyms

2-(4-cyclohexylphenyl)-2-oxoethyl 2-(1h-1,2,4-triazol-1-yl)pyridine-3-carboxylate MCULE-4816612009 MOLPORT-019-647-513 Z278185428 ZINC39552934

Inchi
InChI=1S/C20H24N2O2.H2O4S.H2O/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-5(2,3)4;/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;(H2,1,2,3,4);1H2/t13-,14-,19-,20+;;/m0../s1
InChkey
ZYCWGZVLCXRARB-HZQSTTLBSA-N
Canonical Smiles
COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.O.OS(=O)(=O)O
Properties
Melting Point
~225 °C (dec.)(lit.)
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
Hazard Codes XiRisk Statements 36/37/38Safety Statements 26WGK Germany 3 F 8
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 303137-00-0 EC: PB278262896 ·ECHA C&L Inventory for CAS: CAS: 303137-00-0 EC: PB278262896
Computational chemical data
  • Molecular Weight:440.511g/mol
  • Molecular Formula:C15H16N2O6S
  • Compound Is Canonicalized:True
  • Exact Mass:440.162
  • Monoisotopic Mass:440.162
  • Complexity:538
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:9
  • Topological Polar Surface Area:130A^2
  • Heavy Atom Count:30
  • Defined Atom Stereocenter Count:4
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:3
  • CACTVS Substructure Key Fingerprint: AAADceB7OABAAAAAAAAAAAAAAAAAAAAAAAA8WLFiAAAAAACx8AAAHgAACAAADTzhngY+xvMIFoCg AzRnRDCCiCAxIiAI2CA+bJgONuLEsZuEcChkwBHY+Aew4PwOgEABAAACAAAAgAIAAAQAAAAAAAAA AA==
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