1-Benzo[b]thien-4-yl-piperazine - CAS 846038-18-4

Catalog:	BB073920
Product Name:	1-Benzo[b]thien-4-yl-piperazine
CAS:	846038-18-4
Synonyms:	1-Benzo[b]thiophen-4-ylpiperazine; 4-(1-Piperazinyl)benzo[b]thiophene

Technical Data

IUPAC Name:	1-(1-benzothiophen-4-yl)piperazine
Description:	is an intermediate in synthesizing Brexpiprazole 5-1H-Quinolin-2-one (B677428), an impurity of Brexpiprazole (B677385), which is a drug candidate useful in treatment and prevention of mental disorders including CNS disorders.
Molecular Weight:	218.32
Molecular Formula:	C12H14N2S
Canonical SMILES:	C1CN(CCN1)C2=C3C=CSC3=CC=C2
InChI:	InChI=1S/C12H14N2S/c1-2-11(14-7-5-13-6-8-14)10-4-9-15-12(10)3-1/h1-4,9,13H,5-8H2
InChI Key:	VMIRJNDPLCQEHB-UHFFFAOYSA-N
Melting Point:	>75°C (dec.)
Solubility:	DMSO (Slightly), Methanol (Slightly)
Appearance:	Pale Brown Solid
Storage:	-20°C, Inert atmosphere
References:	Yamashita, H., et al. PCT Int. Appl., WO 2006112464 A1 20061026 (2006).

Complexity:	216
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	218.08776963
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	218.08776963
Rotatable Bond Count:	1
Topological Polar Surface Area:	43.5Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.4