3-Cyanoacrylic Acid - CAS 19060-13-0

Catalog:	BB014727
Product Name:	3-Cyanoacrylic Acid
CAS:	19060-13-0
Synonyms:	(E)-3-cyano-2-propenoic acid; (E)-3-cyanoprop-2-enoic acid

Technical Data

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Computed Properties

IUPAC Name:	(E)-3-cyanoprop-2-enoic acid
Description:	3-Cyanoacrylic Acid (CAS# 19060-13-0 ) is a useful research chemical.
Molecular Weight:	97.07
Molecular Formula:	C4H3NO2
Canonical SMILES:	C(=CC(=O)O)C#N
InChI:	InChI=1S/C4H3NO2/c5-3-1-2-4(6)7/h1-2H,(H,6,7)/b2-1+
InChI Key:	KAIHOCOWYAMXQY-OWOJBTEDSA-N
LogP:	0.15078

Publication Number	Title	Priority Date
WO-2021097110-A1	Therapeutic compounds and methods of use	20191113
WO-2021037018-A1	Dihydroquinazoline or tetrahydroquinazoline compound and intermediates, preparation methods and use thereof	20190826
AU-2018369759-A1	KRas G12C inhibitors	20171115
TW-201938555-A	KRAS G12C inhibitor	20171115
US-10647715-B2	KRas G12C inhibitors	20171115

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Complexity:	139
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	97.016378338
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	97.016378338
Rotatable Bond Count:	1
Topological Polar Surface Area:	61.1
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.3