6-Methyldi(ondansetron-3-de(1,2-dimethyl-1H-imidazole)) - CAS 1365727-07-6

Catalog:	BB059754
Product Name:	6-Methyldi(ondansetron-3-de(1,2-dimethyl-1H-imidazole))
CAS:	1365727-07-6
Synonyms:	6,6'-Methylenebis(9-methyl-2,3-dihydro-1H-carbazol-4(9H)-one)

Technical Data

IUPAC Name:	9-methyl-6-[(9-methyl-5-oxo-7,8-dihydro-6H-carbazol-3-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
Description:	6-Methyldi(ondansetron-3-de(1,2-dimethyl-1H-imidazole)) is an intermediate formed in the synthesis of impurity B of Ondansetron (O655000), a specific serotonin (5-HT3) receptor antagonist. Antiemetic.
Molecular Weight:	410.51
Molecular Formula:	C27H26N2O2
Canonical SMILES:	CN1C2=C(C(=O)CCC2)C3=C1C=CC(=C3)CC4=CC5=C(C=C4)N(C6=C5C(=O)CCC6)C
InChI:	InChI=1S/C27H26N2O2/c1-28-20-11-9-16(14-18(20)26-22(28)5-3-7-24(26)30)13-17-10-12-21-19(15-17)27-23(29(21)2)6-4-8-25(27)31/h9-12,14-15H,3-8,13H2,1-2H3
InChI Key:	AUIIUNGMWOUZDS-UHFFFAOYSA-N
Solubility:	Methanol, DMSO
Appearance:	Beige solid
References:	Kris, M.G., et al. J. Clin. Oncol., 6, 659 (1988); Faris, P..L., et al. Lances, 355, 792 (2000).

Complexity:	677
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	410.199428076
Formal Charge:	0
Heavy Atom Count:	31
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	410.199428076
Rotatable Bond Count:	2
Topological Polar Surface Area:	44Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.3