(±)-8-Chloro-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine Hydrochloride - CAS 1431697-94-7

Catalog:	BB069287
Product Name:	(±)-8-Chloro-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine Hydrochloride
CAS:	1431697-94-7
Synonyms:	rac-8-Chloro-2,3,4,5-tetrahydro-1-methyl-1H-3-benzazepine Hydrochloride rac-8-Chloro-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine Hydrochloride

Technical Data

IUPAC Name:	7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepinehydrochloride
Description:	(±)-8-Chloro-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine Hydrochloride Hemihydrate is used to prepare and study structure-activity relationship of (1R)-8-chloro-2,3,4,5-tetrahydro-1-methyl-1H-3-benzazepine (Lorcaserin), a selective serotonin 5-HT2C receptor agonist for the treatment of obesity.
Molecular Weight:	195.69 + (36.46)
Molecular Formula:	C11H14ClN·HCl
Canonical SMILES:	CC1CNCCC2=C1C=C(C=C2)Cl.Cl
InChI:	InChI=1S/C11H14ClN.ClH/c1-8-7-13-5-4-9-2-3-10(12)6-11(8)9/h2-3,6,8,13H,4-5,7H2,1H31H
InChI Key:	ITIHHRMYZPNGRC-UHFFFAOYSA-N
Melting Point:	>198°C (dec.)
Solubility:	Chloroform (Slightly), DMSO (Sparingly), Methanol (Slightly)
Appearance:	White to Off-White Solid
Storage:	Hygroscopic, -20°C Freezer, Under inert atmosphere
References:	Smith, B., et al. J. Med. Chem., 51, 305 (2008).

Complexity:	172
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	2
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	231.0581549
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	231.0581549
Rotatable Bond Count:	0
Topological Polar Surface Area:	12Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0