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Home> Encyclopedia > Hot Product Listed 2   > 2H,8H-Benzo[1,2-b:5,4-b']dipyran-2-one,8,8-dimethyl-10-[(3-methyl-2-butenyl)oxy]- (9CI)
1259051-06-3 structure

2H,8H-Benzo[1,2-b:5,4-b']dipyran-2-one,8,8-dimethyl-10-[(3-methyl-2-butenyl)oxy]- (9CI)

Iupac Name:methyl 4-chloro-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methylamino]-1,3-thiazole-5-carboxylate
CAS No.:1259051-06-3
Molecular Weight:399.865
Molecular Formula:C6H14O2 (isomer)
Names and Identifiers
Synonyms

Donatin

Inchi
InChI=1S/C17H19ClFN3O3S/c1-25-16(24)14-15(18)21-17(26-14)20-9-10-2-3-13(12(19)8-10)22-6-4-11(23)5-7-22/h2-3,8,11,23H,4-7,9H2,1H3,(H,20,21)
InChkey
HNOOMTPUTSMSHR-UHFFFAOYSA-N
Canonical Smiles
COC(=O)C1=C(N=C(S1)NCC2=CC(=C(C=C2)N3CCC(CC3)O)F)Cl
Properties
Density
1.039
Boiling Point
451°C at 760 mmHg
Flash Point
291.2°C
Computational chemical data
  • Molecular Weight:399.865g/mol
  • Molecular Formula:C6H14O2
  • Compound Is Canonicalized:True
  • Exact Mass:399.082
  • Monoisotopic Mass:399.082
  • Complexity:484
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:103A^2
  • Heavy Atom Count:26
  • 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: AAADceB7MQBEAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHwYQCAAADB7h2i4z2ZPIFgis AiTybACC8KllDjkJmIUobsiINCrAuZmEYIhqgALI7GcQgAAOCAAAAAAAAAAQAAAAAAAAAAAAAAAA AA==
 
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