Ethyl 4-Piperazinobenzoate - CAS 80518-57-6

Catalog:	BB036517
Product Name:	Ethyl 4-Piperazinobenzoate
CAS:	80518-57-6
Synonyms:	4-(1-piperazinyl)benzoic acid ethyl ester; ethyl 4-piperazin-1-ylbenzoate

Technical Data

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Computed Properties

IUPAC Name:	ethyl 4-piperazin-1-ylbenzoate
Description:	Intermediate in the production of ABT 737.
Molecular Weight:	234.29
Molecular Formula:	C13H18N2O2
Canonical SMILES:	CCOC(=O)C1=CC=C(C=C1)N2CCNCC2
InChI:	InChI=1S/C13H18N2O2/c1-2-17-13(16)11-3-5-12(6-4-11)15-9-7-14-8-10-15/h3-6,14H,2,7-10H2,1H3
InChI Key:	OQEHTFFLOHTFSB-UHFFFAOYSA-N
Boiling Point:	388.9 °C at 760 mmHg
Density:	1.104 g/cm³
Appearance:	Solid
MDL:	MFCD04973340
LogP:	1.66670

Publication Number	Title	Priority Date
EP-3725777-A1	Benzo- and pyrido-pyrazoles as protein kinase inhibitors	20190417
WO-2020212530-A1	Benzo- and pyrido-pyrazoles as protein kinase inhibitors	20190417
WO-2020163823-A2	Therapeutic agents and methods of treatment	20190208
US-2020399268-A1	Pharmaceutical 6,5 Heterobicyclic Ring Derivatives	20180216
EP-3375621-A2	Two component ink jettable primer and incorporation of adhesion promoter to the ink for printing onto 3d objects	20170313

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Related Functional Groups

Carbonyl Compounds

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[1383427-98-2]
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[959574-98-2]
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[70199-62-1]
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[55441-25-3]
1-(2-Cyanophenyl)urea

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GHS Hazard Statement:	H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]; H312 (20%): Harmful in contact with skin [Warning Acute toxicity, dermal]; H315 (80%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (80%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H332 (20%): Harmful if inhaled [Warning Acute toxicity, inhalation]; H335 (80%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	244
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	234.136827821
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	234.136827821
Rotatable Bond Count:	4
Topological Polar Surface Area:	41.6
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4