3-(4-Pyridyl)acrylic Acid - CAS 5337-79-1

Catalog:	BB028185
Product Name:	3-(4-Pyridyl)acrylic Acid
CAS:	5337-79-1
Synonyms:	(E)-3-pyridin-4-yl-2-propenoic acid; (E)-3-pyridin-4-ylprop-2-enoic acid

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Computed Properties

IUPAC Name:	(E)-3-pyridin-4-ylprop-2-enoic acid
Description:	3-(4-Pyridyl)acrylic Acid (CAS# 5337-79-1) is a useful research chemical.
Molecular Weight:	149.15
Molecular Formula:	C8H7NO2
Canonical SMILES:	C1=CN=CC=C1C=CC(=O)O
InChI:	InChI=1S/C8H7NO2/c10-8(11)2-1-7-3-5-9-6-4-7/h1-6H,(H,10,11)/b2-1+
InChI Key:	SSAYTINUCCRGDR-OWOJBTEDSA-N
Boiling Point:	317.5 °C at 760 mmHg
Density:	1.261 g/cm³
Appearance:	White to off-white powder
MDL:	MFCD00040746
LogP:	1.17940

Publication Number	Title	Priority Date
CN-111777055-A	Preparation method of heteroatom-doped porous carbon electrode material	20200709
EP-3865535-A1	New method of synthesis of chitosan derivatives and uses thereof	20200211
EP-3854475-A1	Improvements related to sorbent media	20200123
CN-112851622-A	Macrolide brefeldin A ester derivative and application thereof	20191128
WO-2021104529-A1	Macrolide brefeldin a ester derivative, and use	20191128

PMID	Publication Date	Title	Journal
21776965	20111007	Role of anions in the synthesis of cyclobutane derivatives via [2 + 2] cycloaddition reaction in the solid state and their isomerization in solution	The Journal of organic chemistry
19950977	20100101	Anion-controlled stereoselective synthesis of cyclobutane derivatives by solid-state [2 + 2] cycloaddition reaction of the salts of trans-3-(4-pyridyl) acrylic acid	Organic letters
12561121	20021018	Design and structural extension of a supramolecular inclusion-compound host made by the formation of dimers of isonicotinic acid and thiocyanato coordinating bridges	Chemistry (Weinheim an der Bergstrasse, Germany)

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GHS Hazard Statement:	H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	160
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	149.047678466
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	149.047678466
Rotatable Bond Count:	2
Topological Polar Surface Area:	50.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.8