1-(3-Methylbenzyl)piperazine - CAS 5321-48-2

Catalog:	BB028085
Product Name:	1-(3-Methylbenzyl)piperazine
CAS:	5321-48-2
Synonyms:	1-[(3-methylphenyl)methyl]piperazine

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Computed Properties

IUPAC Name:	1-[(3-methylphenyl)methyl]piperazine
Description:	Piperazine derivative used as reference materials for forensic laboratories. They affect the central and the autonomic nervous systems, the blood pressure, and smooth muscle.
Molecular Weight:	190.28
Molecular Formula:	C12H18N2
Canonical SMILES:	CC1=CC(=CC=C1)CN2CCNCC2
InChI:	InChI=1S/C12H18N2/c1-11-3-2-4-12(9-11)10-14-7-5-13-6-8-14/h2-4,9,13H,5-8,10H2,1H3
InChI Key:	VTEOTZPEMDQENX-UHFFFAOYSA-N
Boiling Point:	291.1 °C at 760 mmHg
Purity:	> 98 %
Density:	1.001 g/cm³
Appearance:	Pale yellow oil
MDL:	MFCD01321003
LogP:	1.66690

Publication Number	Title	Priority Date
CN-113214275-A	Pyranocarbazole alkaloid derivatives and their use for treating nervous system diseases	20200204
WO-2020248075-A1	Targeting dna repair in tumor cells via inhibition of ercc1-xpf	20190612
WO-2020248075-A9	Targeting dna repair in tumor cells via inhibition of ercc1-xpf	20190612
TW-202031823-A	Dual additive composition for polishing memory hard disks exhibiting edge roll off	20190111
US-2020224057-A1	Dual additive composition for polishing memory hard disks exhibiting edge roll off	20190111

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Related Functional Groups

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GHS Hazard Statement:	H302 (97.5%): 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

Complexity:	164
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	190.146998583
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	190.146998583
Rotatable Bond Count:	2
Topological Polar Surface Area:	15.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5