Cas no 5140-50-1 (1H-[1]Benzoxepino[2,3,4-ij]isoquinolin-6-ol,2,3,12,12a-tetrahydro-9,10-dimethoxy-1-methyl-, (12aS)-)

1H-[1]Benzoxepino[2,3,4-ij]isoquinolin-6-ol,2,3,12,12a-tetrahydro-9,10-dimethoxy-1-methyl-, (12aS)- structure
5140-50-1 structure
Product Name:1H-[1]Benzoxepino[2,3,4-ij]isoquinolin-6-ol,2,3,12,12a-tetrahydro-9,10-dimethoxy-1-methyl-, (12aS)-
CAS No:5140-50-1
MF:C19H21NO4
MW:327.374345541
CID:377233
PubChem ID:442203
Update Time:2025-04-19

1H-[1]Benzoxepino[2,3,4-ij]isoquinolin-6-ol,2,3,12,12a-tetrahydro-9,10-dimethoxy-1-methyl-, (12aS)- Chemical and Physical Properties

Names and Identifiers

    • 1H-[1]Benzoxepino[2,3,4-ij]isoquinolin-6-ol,2,3,12,12a-tetrahydro-9,10-dimethoxy-1-methyl-, (12aS)-
    • BDBM50292456
    • Q27106273
    • (10S)-5,6-dimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaen-17-ol
    • CHEBI:3956
    • CHEMBL455633
    • 9,10-Dimethoxy-1-methyl-2,3,12,12a-tetrahydro-1H-[1]benzoxepino[2,3,4-ij]isoquinolin-6-ol
    • C09400
    • Cularidine
    • DTXSID40965720
    • 5140-50-1
    • 1H-(1)Benzoxepino(2,3,4-ij)isoquinolin-6-ol, 2,3,12,12a-tetrahydro-9,10-dimethoxy-1-methyl-, (S)-
    • Inchi： 1S/C19H21NO4/c1-20-7-6-11-4-5-14(21)19-18(11)13(20)8-12-9-16(22-2)17(23-3)10-15(12)24-19/h4-5,9-10,13,21H,6-8H2,1-3H3/t13-/m0/s1
    • InChI Key： ITGZZZYNPULRNZ-ZDUSSCGKSA-N
    • SMILES： O1C2C=C(C(=CC=2C[C@H]2C3=C1C(=CC=C3CCN2C)O)OC)OC

Computed Properties

  • Exact Mass: 327.14713
  • Monoisotopic Mass: 327.147
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 24
  • Rotatable Bond Count: 2
  • Complexity: 447
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 1
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 51.2A^2
  • XLogP3: 3

Experimental Properties

  • Density: 1.24
  • Boiling Point: 467.6°Cat760mmHg
  • Flash Point: 236.6°C
  • Refractive Index: 1.605
  • PSA: 51.16

1H-[1]Benzoxepino[2,3,4-ij]isoquinolin-6-ol,2,3,12,12a-tetrahydro-9,10-dimethoxy-1-methyl-, (12aS)- Related Literature

Related Categories

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