4-Pyridinecarbonitrile - CAS 100-48-1

Catalog:	BB000234
Product Name:	4-Pyridinecarbonitrile
CAS:	100-48-1
Synonyms:	pyridine-4-carbonitrile
Application:	4-Cyanopyridine is a reagent for the synthesis of 1-tolyl-5-benzylthiotetrazole and 2-hexylthio-4-pyridinecarbonitrile, an antituberculotics. Preparation of the antihypertensive agent Pinacidil using the chemoselective and green oxidative rearrangement of an amidine and addition of an amine to a guanidine as the key step. Structure-based discovery of human L-xylulose reductase inhibitors from database screening and molecular docking. Human L-xylulose reductase (XR) is an enzyme of the glucuronic acid/uronate cycle of glucose metabolism with the possible target for treatment of the long-term complications of diabetes.

Technical Data

IUPAC Name:	pyridine-4-carbonitrile
Description:	A derivative of Fampridine. Fampridine is a potent convulsant.
Molecular Weight:	104.11
Molecular Formula:	C6H4N2
Canonical SMILES:	C1=CN=CC=C1C#N
InChI:	InChI=1S/C6H4N2/c7-5-6-1-3-8-4-2-6/h1-4H
InChI Key:	GPHQHTOMRSGBNZ-UHFFFAOYSA-N
Boiling Point:	196 ℃
Melting Point:	77- 81 ℃
Flash Point:	88ºC
Purity:	> 95 %
Density:	1.12 g/cm³
Solubility:	Sealed in dry, Room Temperature
Appearance:	White solid
Storage:	Sealed in dry, Room Temperature
MDL:	MFCD00006417
LogP:	0.95328
Refractive Index:	1.539
Stability:	Stable. Incompatible with strong bases, strong oxidizing agents, strong acids.
Vapor Pressure:	0.401mmHg at 25°C

GHS Hazard Statement:	H302+H312+H332 (72.22%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P312, P322, P330, P363, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
US-2020395554-A1	Compound and organic electro-optical device containing the same	20200515
WO-2021198980-A1	Methods of treating coronavirus disease 2019	20200404
WO-2021198020-A1	3-(anilino)-2-[3-(3-alkoxy-pyridin-4-yl]-1,5,6,7-tetrahydro-4h-pyrrolo[3,2-c]pyridin-4-one derivatives as egfr inhibitors for the treatment of cancer	20200331
WO-2021202781-A1	N-heteroarylalkyl-2-(heterocyclyl and heterocyclylmethyl) acetamide derivatives as sstr4 agonists	20200331
WO-2021188769-A1	Tetralin and tetrahydroquinoline compounds as inhibitors of hif-2alpha	20200319

PMID	Publication Date	Title	Journal
23019113	20121105	Oligo(borolyl)benzenes--synthesis and properties	Chemistry (Weinheim an der Bergstrasse, Germany)
23125636	20121001	A triclinic polymorph of 4-cyano-pyridinium hydrogen chloranilate	Acta crystallographica. Section E, Structure reports online
22798845	20120701	4-Cyano-pyridinium hydrogen sulfate	Acta crystallographica. Section E, Structure reports online
22719416	20120601	4-Cyano-pyridinium chloride	Acta crystallographica. Section E, Structure reports online
22719428	20120601	Oxalic acid-pyridine-4-carbonitrile (1/2)	Acta crystallographica. Section E, Structure reports online

Complexity:	105
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	104.037448136
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	104.037448136
Rotatable Bond Count:	0
Topological Polar Surface Area:	36.7 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.5