(12As)-10-Methoxy-1-Methyl-2,3,12,12A-Tetrahydro-1H-[1]Benzoxepino[2,3,4-Ij]Isoquinoline-6,9-Diol

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Properties Simple | Detailed

Formula C18H19NO4
IUPAC Name (12as)-10-methoxy-1-methyl-2,3,12,12a-tetrahydro-1h-[1]benzoxepino[2,3,4-ij]isoquinoline-6,9-diol
Molecular Mass 313.348 g·mol−1
Heat of Formation -444.9 ± 16.7 kJ·mol−1
Dipole Moment 3.03 ± 1.08 D
Volume 361.47 Å 3
Surface Area 315.16 Å 2
HOMO Energy -8.62 ± 0.55 eV
LUMO Energy -0.07 ± eV
Point Group Symmetry C1
Synonyms
  • 1h-(1)benzoxepino(2,3,4-ij)isoquinoline-6,9-diol, 2,3,12,12a-tetrahydro-10-methoxy-1-methyl-, (s)-
  • celtisine
CAS Number(s)
  • 91106-25-1
InChIKey VRFVDWALYCNYTM-LBPRGKRZSA-N
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