4-(2-Piperidinoethoxy)benzoic acid hydrochloride - CAS 84449-80-9

Name: 4-(2-Piperidinoethoxy)benzoic acid hydrochloride
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB037197
Product Name:	4-(2-Piperidinoethoxy)benzoic acid hydrochloride
CAS:	84449-80-9
Synonyms:	Benzoic acid, 4-[2-(1-piperidinyl)ethoxy]-, hydrochloride (1:1); Benzoic acid, 4-[2-(1-piperidinyl)ethoxy]-, monohydrochloride; 1-(2-(4-Carboxyphenoxy)ethyl)piperidin-1-ium chloride; 4-[2-(1-Piperidinyl)ethoxy]benzoic acid hydrochloride

Technical Data

Related CAS:	89407-98-7 (free base)
IUPAC Name:	4-(2-piperidin-1-ylethoxy)benzoic acid;hydrochloride
Molecular Weight:	285.77
Molecular Formula:	C14H19NO3.HCl
Canonical SMILES:	C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)O.Cl
InChI:	InChI=1S/C14H19NO3.ClH/c16-14(17)12-4-6-13(7-5-12)18-11-10-15-8-2-1-3-9-15;/h4-7H,1-3,8-11H2,(H,16,17);1H
InChI Key:	CMVTYSMYHSVDIU-UHFFFAOYSA-N
Boiling Point:	413.2 °C at 760 mmHg
Melting Point:	276-277 °C
Purity:	>95%
Solubility:	Soluble in DMSO (Slightly), Methanol (Slightly)
Appearance:	White solid
Storage:	Store at RT, under inert atmosphere
MDL:	MFCD06657755
LogP:	2.98940

GHS Hazard Statement:	H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, 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
AU-2018215466-A1	Small molecule antagonists of SUMO related modification of CRMP2 and uses thereof	20170203
CA-3052195-A1	Small molecule antagonists of sumo related modification of crmp2 and uses thereof	20170203
EP-3576734-A1	Small molecule antagonists of sumo related modification of crmp2 and uses thereof	20170203
JP-2020505434-A	Small molecule antagonists of SUMO-related modifications of crmp2 and uses thereof	20170203
WO-2018144900-A1	Small molecule antagonists of sumo related modification of crmp2 and uses thereof	20170203

Complexity:	256
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	2
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	285.1131712
Formal Charge:	0
Heavy Atom Count:	19
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	285.1131712
Rotatable Bond Count:	5
Topological Polar Surface Area:	49.8 ?²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0