1-Cbz-3-(hydroxymethyl)piperazine - CAS 191739-40-9

Catalog:	BB014835
Product Name:	1-Cbz-3-(hydroxymethyl)piperazine
CAS:	191739-40-9
Synonyms:	3-(hydroxymethyl)-1-piperazinecarboxylic acid (phenylmethyl) ester; benzyl 3-(hydroxymethyl)piperazine-1-carboxylate

Technical Data

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Computed Properties

IUPAC Name:	benzyl 3-(hydroxymethyl)piperazine-1-carboxylate
Description:	1-Cbz-3-(hydroxymethyl)piperazine (CAS# 191739-40-9) is a useful research chemical.
Molecular Weight:	250.29
Molecular Formula:	C13H18N2O3
Canonical SMILES:	C1CN(CC(N1)CO)C(=O)OCC2=CC=CC=C2
InChI:	InChI=1S/C13H18N2O3/c16-9-12-8-15(7-6-14-12)13(17)18-10-11-4-2-1-3-5-11/h1-5,12,14,16H,6-10H2
InChI Key:	WYLJXEXNZWQHBJ-UHFFFAOYSA-N
Boiling Point:	413.8 °C at 760 mmHg
Density:	1.189 g/cm³
LogP:	0.85600

Publication Number	Title	Priority Date
WO-2019238616-A1	Novel heteroaryl heterocyclyl compounds for the treatment of autoimmune disease	20180612
TW-202016105-A	Novel heteroaryl heterocyclic compound for treating autoimmune diseases	20180612
CN-112313228-A	Novel heteroaryl heterocyclyl compounds for the treatment of autoimmune diseases	20180612
EP-3807270-A1	Novel heteroaryl heterocyclyl compounds for the treatment of autoimmune disease	20180612
JP-2021526535-A	A novel heteroaryl heterocyclyl compound for the treatment of autoimmune diseases	20180612

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	267
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	250.13174244
Formal Charge:	0
Heavy Atom Count:	18
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	250.13174244
Rotatable Bond Count:	4
Topological Polar Surface Area:	61.8
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	0.3