3-(4-Methylpiperazin-1-yl)benzoic Acid - CAS 215309-01-6

Catalog:	BB016942
Product Name:	3-(4-Methylpiperazin-1-yl)benzoic Acid
CAS:	215309-01-6
Synonyms:	3-(4-methyl-1-piperazinyl)benzoic acid; 3-(4-methylpiperazin-1-yl)benzoic acid

Technical Data

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Computed Properties

IUPAC Name:	3-(4-methylpiperazin-1-yl)benzoic acid
Description:	3-(4-Methylpiperazin-1-yl)benzoic Acid (CAS# 215309-01-6) is a useful research chemical.
Molecular Weight:	220.27
Molecular Formula:	C12H16N2O2
Canonical SMILES:	CN1CCN(CC1)C2=CC=CC(=C2)C(=O)O
InChI:	InChI=1S/C12H16N2O2/c1-13-5-7-14(8-6-13)11-4-2-3-10(9-11)12(15)16/h2-4,9H,5-8H2,1H3,(H,15,16)
InChI Key:	HALATUFUWLWCQV-UHFFFAOYSA-N
Boiling Point:	400.2 °C at 760 mmHg
Density:	1.188 g/cm³
MDL:	MFCD06742238
LogP:	1.13950

Publication Number	Title	Priority Date
WO-2020079205-A1	New amino-pyrimidonyl-piperidinyl derivatives, a process for their preparation and pharmaceutical compositions containing them	20181019
TW-202028188-A	New amino-pyrimidonyl-piperidinyl derivatives, a process for their preparation and pharmaceutical compositions containing them	20181019
CN-113038990-A	Novel amino-pyrimidinone-piperidinyl derivatives, process for their preparation and pharmaceutical compositions containing them	20181019
EP-3866930-A1	New amino-pyrimidonyl-piperidinyl derivatives, a process for their preparation and pharmaceutical compositions containing them	20181019
KR-20210081371-A	Novel amino-pyrimidonyl-piperidinyl derivatives, methods for preparing same, and pharmaceutical compositions containing same	20181019

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GHS Hazard Statement:	H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P310, P302+P352, P304+P340, P311, P312, P321, P322, P330, P361, P363, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	249
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	220.121177757
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	220.121177757
Rotatable Bond Count:	2
Topological Polar Surface Area:	43.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.9