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Home> Hot Product Listed I   > Isoquinoline, 6-methoxy-7-propoxy- (9CI)
636997-06-3 structure

Isoquinoline, 6-methoxy-7-propoxy- (9CI)

Iupac Name:N-[1-(4-ethoxyphenyl)ethyl]acetamide
CAS No.:636997-06-3
EINECS(EC#): 266-772-8
Molecular Weight:207.273
Molecular Formula:C12H13FO3 (isomer)
Names and Identifiers
Synonyms

6-methoxy-7-propoxyisoquinoline AK456783 AKOS027412123 HE378629 isoquinoline,6-methoxy-7-propoxy- KB-293714 ZINC39119752

Inchi
InChI=1S/C12H17NO2/c1-4-15-12-7-5-11(6-8-12)9(2)13-10(3)14/h5-9H,4H2,1-3H3,(H,13,14)
InChkey
YKDSIUMQCPPFHS-UHFFFAOYSA-N
Canonical Smiles
CCOC1=CC=C(C=C1)C(C)NC(=O)C
Properties
Density
1.273
Flash Point
239.2°C
Computational chemical data
  • Molecular Weight:207.273g/mol
  • Molecular Formula:C12H13FO3
  • Compound Is Canonicalized:True
  • Exact Mass:207.126
  • Monoisotopic Mass:207.126
  • Complexity:198
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:38.3A^2
  • Heavy Atom Count:15
  • Defined Atom Stereocenter Count:0
  • 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: AAADceByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQAAAADCzhmAYyBoLABACI AiFSEACCCAAgIAAIiIAODIgMJiKEsRuGOCjk1hGIqAeQ0IMOIAAAAAAAAABAAAAAAAAAAAAAAAAA AA==
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