Cas no 91106-25-1 (1H-[1]Benzoxepino[2,3,4-ij]isoquinoline-6,9-diol,2,3,12,12a-tetrahydro-10-methoxy-1-methyl-, (12aS)-)

1H-[1]Benzoxepino[2,3,4-ij]isoquinoline-6,9-diol,2,3,12,12a-tetrahydro-10-methoxy-1-methyl-, (12aS)- structure
91106-25-1 structure
Product Name:1H-[1]Benzoxepino[2,3,4-ij]isoquinoline-6,9-diol,2,3,12,12a-tetrahydro-10-methoxy-1-methyl-, (12aS)-
CAS No:91106-25-1
MF:C18H19NO4
MW:313.347765207291
CID:809984
PubChem ID:146299
Update Time:2025-04-19

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

Names and Identifiers

    • 1H-[1]Benzoxepino[2,3,4-ij]isoquinoline-6,9-diol,2,3,12,12a-tetrahydro-10-methoxy-1-methyl-, (12aS)-
    • celtisine
    • DTXSID50919956
    • CHEMBL452776
    • BDBM50292460
    • 10-Methoxy-1-methyl-2,3,12,12a-tetrahydro-1H-[1]benzoxepino[2,3,4-ij]isoquinoline-6,9-diol
    • 91106-25-1
    • (10S)-6-methoxy-11-methyl-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene-5,17-diol
    • 1H-(1)Benzoxepino(2,3,4-ij)isoquinoline-6,9-diol, 2,3,12,12a-tetrahydro-10-methoxy-1-methyl-, (S)-
    • Inchi： 1S/C18H19NO4/c1-19-6-5-10-3-4-13(20)18-17(10)12(19)7-11-8-16(22-2)14(21)9-15(11)23-18/h3-4,8-9,12,20-21H,5-7H2,1-2H3/t12-/m0/s1
    • InChI Key： VRFVDWALYCNYTM-LBPRGKRZSA-N
    • SMILES： O1C2C=C(C(=CC=2C[C@H]2C3=C1C(=CC=C3CCN2C)O)OC)O

Computed Properties

  • Exact Mass: 313.131
  • Monoisotopic Mass: 313.131
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 23
  • Rotatable Bond Count: 1
  • Complexity: 433
  • 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
  • XLogP3: 2.7
  • Topological Polar Surface Area: 62.2?2

Experimental Properties

  • Density: 1.314
  • Boiling Point: 489.8°Cat760mmHg
  • Flash Point: 250°C
  • Refractive Index: 1.642

1H-[1]Benzoxepino[2,3,4-ij]isoquinoline-6,9-diol,2,3,12,12a-tetrahydro-10-methoxy-1-methyl-, (12aS)- Related Literature

Related Categories

91106-25-1 (1H-[1]Benzoxepino[2,3,4-ij]isoquinoline-6,9-diol,2,3,12,12a-tetrahydro-10-methoxy-1-methyl-, (12aS)-) Related Products

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