(R)-2-((4-Nitrophenethyl)amino)-1-phenylethanol hydrochloride - CAS 521284-21-9

Name: (R)-2-((4-Nitrophenethyl)amino)-1-phenylethanol hydrochloride
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB027720
Product Name:	(R)-2-((4-Nitrophenethyl)amino)-1-phenylethanol hydrochloride
CAS:	521284-21-9
Synonyms:	(R)-2-((2-(4-Nitrophenyl)-ethyl)amino)-1-phenylethanol monohydrochloride; Mirabegron Impurity F (Hydrochloride Salt)

Technical Data

Related CAS:	223673-34-5 (free base)
IUPAC Name:	(1R)-2-[2-(4-nitrophenyl)ethylamino]-1-phenylethanol;hydrochloride
Description:	An impurity of Mirabegron. Mirabegron (formerly YM-178, trade name Myrbetriq) is a drug for the treatment of overactive bladder. It was developed by Astellas Pharma and was approved in the United States in July 2012. Mirabegron activates the β3 adrenergic receptor in the detrusor muscle in the bladder, which leads to muscle relaxation and an increase in bladder capacity.
Molecular Weight:	322.78
Molecular Formula:	C16H19ClN2O3
Canonical SMILES:	C1=CC=C(C=C1)[C@H](CNCCC2=CC=C(C=C2)[N+](=O)[O-])O.Cl
InChI:	InChI=1S/C16H18N2O3.ClH/c19-16(14-4-2-1-3-5-14)12-17-11-10-13-6-8-15(9-7-13)18(20)21;/h1-9,16-17,19H,10-12H2;1H/t16-;/m0./s1
InChI Key:	LUAUJCGKCGBAKA-NTISSMGPSA-N
Melting Point:	202-205 °C
Solubility:	Soluble in DMSO (Slightly), Water (Slightly)
Appearance:	Pale Yellow Solid
LogP:	4.17660

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
KR-20210073972-A	A new process for the preparation of (R)-2-((4-Aminophenethyl)amino)-1-phenylethanol	20191211
CN-109456277-A	A kind of preparation method of Mirabegron	20181029
CN-104496841-B	Method for synthesizing mirabegron intermediate	20141126
EP-3177589-A1	Method for the synthesis of mirabegron and its derivatives	20140806
EP-3177589-B1	Method for the synthesis of mirabegron and its derivatives	20140806

Complexity:	305
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	2
Defined Atom Stereocenter Count:	1
Defined Bond Stereocenter Count:	0
Exact Mass:	322.1084202
Formal Charge:	0
Heavy Atom Count:	22
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	3
Isotope Atom Count:	0
Monoisotopic Mass:	322.1084202
Rotatable Bond Count:	6
Topological Polar Surface Area:	78.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0