2-(Tetrahydropyran-4-ylidene)acetonitrile - CAS 204651-40-1

Catalog:	BB015992
Product Name:	2-(Tetrahydropyran-4-ylidene)acetonitrile
CAS:	204651-40-1
Synonyms:	2-(4-oxanylidene)acetonitrile; 2-(oxan-4-ylidene)acetonitrile

Technical Data

Patents

Computed Properties

IUPAC Name:	2-(oxan-4-ylidene)acetonitrile
Description:	2-(Tetrahydropyran-4-ylidene)acetonitrile (CAS# 204651-40-1) is used as a reactant in the preparation of spirocyclic pyrrolidines as building blocks for drug discovery.
Molecular Weight:	123.15
Molecular Formula:	C7H9NO
Canonical SMILES:	C1COCCC1=CC#N
InChI:	InChI=1S/C7H9NO/c8-4-1-7-2-5-9-6-3-7/h1H,2-3,5-6H2
InChI Key:	XITDIIYCZBJKTM-UHFFFAOYSA-N
Boiling Point:	246.3 °C at 760 mmHg
Density:	1.139 g/cm³
LogP:	1.24678

Publication Number	Title	Priority Date
US-2016289236-A1	Protein Kinase Inhibitors	20131119
WO-2015074135-A1	Protein kinase inhibitors	20131119
EP-2947084-A1	Five-and-six-membered heterocyclic compound, and preparation method, pharmaceutical composition and use thereof	20130118
US-2015336982-A1	Five-And-Six-Membered Heterocyclic Compound, And Preparation Method, Pharmaceutical Composition And Use Thereof	20130118
US-9745320-B2	Five-and-six-membered heterocyclic compound, and preparation method, pharmaceutical composition and use thereof	20130118

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Complexity:	155
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	123.068413911
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	123.068413911
Rotatable Bond Count:	0
Topological Polar Surface Area:	33
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.2