3-(4-methyl-piperazin-1-ylmethyl)-benzoic acid - CAS 514209-42-8

Name: 3-(4-methyl-piperazin-1-ylmethyl)-benzoic acid
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB027433
Product Name:	3-(4-methyl-piperazin-1-ylmethyl)-benzoic acid
CAS:	514209-42-8
Synonyms:	3-[(4-methylpiperazin-1-yl)methyl]benzoic acid

Technical Data

IUPAC Name:	3-[(4-methylpiperazin-1-yl)methyl]benzoic acid
Description:	3-(4-methyl-piperazin-1-ylmethyl)-benzoic acid (CAS# 514209-42-8) is a reagent used in the preparation of highly potent M3 muscarinic acetylcholine receptors.
Molecular Weight:	234.29
Molecular Formula:	C13H18N2O2
Canonical SMILES:	CN1CCN(CC1)CC2=CC=CC(=C2)C(=O)O
InChI:	InChI=1S/C13H18N2O2/c1-14-5-7-15(8-6-14)10-11-3-2-4-12(9-11)13(16)17/h2-4,9H,5-8,10H2,1H3,(H,16,17)
InChI Key:	SMSCFZLMSBEZQU-UHFFFAOYSA-N
Boiling Point:	383.652 °C at 760 mmHg
Purity:	95 %
Density:	1.175 g/cm³
MDL:	MFCD01202932
LogP:	1.00800

Publication Number	Title	Priority Date
EP-3480201-A1	New analogs as androgen receptor and glucocorticoid receptor modulators	20171106
EP-3707143-A1	New analogs as androgen receptor and glucocorticoid receptor modulators	20171106
US-2020325123-A1	New analogs as androgen receptor and glucocorticoid receptor modulators	20171106
AU-2017246228-A1	Soluble C5aR antagonists	20160404
CN-109310686-A	Soluble C5aR antagonist	20160404

Complexity:	262
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:	3
Topological Polar Surface Area:	43.8
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-1