3-(N-Methylamino)-1-(2-thienyl)-1-propanone Hydrochloride - CAS 645411-16-1

Catalog:	BB059960
Product Name:	3-(N-Methylamino)-1-(2-thienyl)-1-propanone Hydrochloride
CAS:	645411-16-1
Synonyms:	3-(Methylamino)-1-(2-thienyl)propan-1-one Hydrochloride; 3-(Methylamino)-1-(thiophen-2-yl)propan-1-one Hydrochloride; 3-(Methylamino)-1-(2-thienyl)-1-propanone Hydrochloride

Technical Data

IUPAC Name:	3-(methylamino)-1-thiophen-2-ylpropan-1-onehydrochloride
Description:	3-(N-Methylamino)-1-(2-thienyl)-1-propanone Hydrochloride is an intermediate in the synthesis of Duloxetine (D721000) derivatives.
Molecular Weight:	205.7
Molecular Formula:	C8H12ClNOS
Canonical SMILES:	CNCCC(=O)C1=CC=CS1.Cl
InChI:	InChI=1S/C8H11NOS.ClH/c1-9-5-4-7(10)8-3-2-6-11-8/h2-3,6,9H,4-5H2,1H31H
InChI Key:	XVOVLSVOAJYLHZ-UHFFFAOYSA-N
Solubility:	Methanol (Slightly)
Appearance:	Light Brown Solid
References:	Kamal, A., et al. Tetrahedron. Lett., 44, 4783 (2003).

Complexity:	138
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	2
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	205.0328129
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	205.0328129
Rotatable Bond Count:	4
Topological Polar Surface Area:	57.3Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0