2-Piperidinobenzonitrile - CAS 72752-52-4

Catalog:	BB034679
Product Name:	2-Piperidinobenzonitrile
CAS:	72752-52-4
Synonyms:	2-(1-piperidinyl)benzonitrile; 2-piperidin-1-ylbenzonitrile

Technical Data

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Computed Properties

IUPAC Name:	2-piperidin-1-ylbenzonitrile
Description:	2-Piperidinobenzonitrile (CAS# 72752-52-4) is a useful research chemical.
Molecular Weight:	186.25
Molecular Formula:	C12H14N2
Canonical SMILES:	C1CCN(CC1)C2=CC=CC=C2C#N
InChI:	InChI=1S/C12H14N2/c13-10-11-6-2-3-7-12(11)14-8-4-1-5-9-14/h2-3,6-7H,1,4-5,8-9H2
InChI Key:	MEBVSLLKZSAIGK-UHFFFAOYSA-N
Boiling Point:	122-125 °C / 1 mmHg
MDL:	MFCD00049221
LogP:	2.61358

Publication Number	Title	Priority Date
US-2020172530-A1	Small Molecule Sensitization of BAX Activation for Induction of Cell Death	20170314
CN-105764902-B	Spiro-compound as tryptophan hydroxylase inhibitor	20130906
US-2015210715-A1	5,5-heteroaromatic anti-infective compounds	20120718
US-9605002-B2	5,5-heteroaromatic anti-infective compounds	20120718
CN-102633750-A	One-pot method for synthesizing repaglinide for treating diabetes	20120326

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GHS Hazard Statement:	H411: Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement:	P273, P391, and P501
Signal Word:	Warning

Complexity:	222
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	186.115698455
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	186.115698455
Rotatable Bond Count:	1
Topological Polar Surface Area:	27
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.6