(±)-N-Formyl Octabase - CAS 63477-91-8

Catalog:	BB064586
Product Name:	(±)-N-Formyl Octabase
CAS:	63477-91-8
Synonyms:	3,4,5,6,7,8-Hexahydro-1-[(4-methoxyphenyl)methyl]-2(1H)-isoquinolinecarboxaldehyde;2-Formyl-1-(4-methoxybenzyl)-1,2,3,4,5,6,7,8-octahydroisoquinoline

Technical Data

IUPAC Name:	1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carbaldehyde
Description:	(±)-N-Formyl Octabase is an intermediate in the synthesis of (±)-3-Methoxy-17-methylmorphinan Hydrobromide (M329120), the racemic mixture of Dextromethorphan (D299445) and Levomethorphan (L375850). Dextromethorphan is an antitussive compound showing analgesic properties; used in cough medication formulations. Levomethorphan is an antitussive medicine, a narcotic and controlled substance.
Molecular Weight:	285.38
Molecular Formula:	C18H23NO2
Canonical SMILES:	COC1=CC=C(C=C1)CC2C3=C(CCCC3)CCN2C=O
InChI:	InChI=1S/C18H23NO2/c1-21-16-8-6-14(7-9-16)12-18-17-5-3-2-4-15(17)10-11-19(18)13-20/h6-9,13,18H,2-5,10-12H2,1H3
InChI Key:	XSOPBBOEINVWML-UHFFFAOYSA-N
References:	Church J. et al. Can J Physiol Pharmacol., 67, 561 (1989); Carliss, R. et al. Neurotoxicology., 28, 813 (2007); Hafliger, et al. Helv. Chim. Acta, 39, 2053 (1956); Cox, B.M., et al. Br. J. Pharmacol. Chemother., 27, 81 (1966); Hou, Chia-Hui; Tzeng, J., et al. Eur. J. Pharmacol., 544, 10 (2006).

Complexity:	396
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	285.172878976
Formal Charge:	0
Heavy Atom Count:	21
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	285.172878976
Rotatable Bond Count:	3
Topological Polar Surface Area:	29.5Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	2.9