73954-01-5
3-(10,11-DIHYDRO-5H-DIBENZO(A,D)CYCLOHEPTEN-5-YLOXY)TROPANE-8-PROPIONITRILE HYDROGENMALEATE
Name3-(10,11-DIHYDRO-5H-DIBENZO(A,D)CYCLOHEPTEN-5-YLOXY)TROPANE-8-PROPIONITRILE HYDROGENMALEATE
FormulaC25 H28 N2 O . C4 H4 O4
1Identification
【Name】
3-(10,11-DIHYDRO-5H-DIBENZO(A,D)CYCLOHEPTEN-5-YLOXY)TROPANE-8-PROPIONITRILE HYDROGENMALEATE
【CAS】
【MDL】
MFCD01677546
【English Synonyms】
【Formula】
C25 H28 N2 O . C4 H4 O4
【MolWeight】
488.581
【Inchi】
InChI=1S/C25H28N2O.C4H4O4/c26-14-5-15-27-20-12-13-21(27)17-22(16-20)28-25-23-8-3-1-6-18(23)10-11-19-7-2-4-9-24(19)25;5-3(6)1-2-4(7)8/h1-4,6-9,20-22,25H,5,10-13,15-17H2;1-2H,(H,5,6)(H,7,8)/b;2-1-/t20-,21+,22?;
【InChIKey】
InChIKey=WUJCCMPYHMYVHP-SJNIZVJDSA-N
【SMILES】
c1ccc2c(c1)CCc3ccccc3C2OC4C[C@@H]5CC[C@H](C4)N5CCC#N.C(=C\C(=O)O)\C(=O)O
【MOL File】
3-(10,11-DIHYDRO-5H-….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:0
H bond acceptor:3
XLogP3:4.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
3-(10,11-DIHYDRO-5H-DIBENZO(A,D)CYCLOHEPTEN-5-YLOXY)TROPANE-8-PROPIONITRILE HYDROGENMALEATE.cml