Ethyl 4-(2-Cyano-2-propyl)benzoate - CAS 1309580-85-5

Catalog:	BB007211
Product Name:	Ethyl 4-(2-Cyano-2-propyl)benzoate
CAS:	1309580-85-5
Synonyms:	4-(2-cyanopropan-2-yl)benzoic acid ethyl ester; ethyl 4-(2-cyanopropan-2-yl)benzoate

Technical Data

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Computed Properties

IUPAC Name:	ethyl 4-(2-cyanopropan-2-yl)benzoate
Description:	Ethyl 4-(2-Cyano-2-propyl)benzoate (CAS# 1309580-85-5 ) is a useful research chemical.
Molecular Weight:	217.26
Molecular Formula:	C13H15NO2
Canonical SMILES:	CCOC(=O)C1=CC=C(C=C1)C(C)(C)C#N
InChI:	InChI=1S/C13H15NO2/c1-4-16-12(15)10-5-7-11(8-6-10)13(2,3)9-14/h5-8H,4H2,1-3H3
InChI Key:	KBOFVNJJDLNWIV-UHFFFAOYSA-N
LogP:	2.66448

Publication Number	Title	Priority Date
EP-3426244-A1	3-phosphoglycerate dehydrogenase inhibitors and uses thereof	20160309
US-2019071400-A1	3-phosphoglycerate dehydrogenase inhibitors and uses thereof	20160309
WO-2017156179-A1	3-phosphoglycerate dehydrogenase inhibitors and uses thereof	20160309
US-11014882-B2	3-phosphoglycerate dehydrogenase inhibitors and uses thereof	20160309
WO-2014125408-A2	Substituted 1h-pyrrolopyridinone derivatives as kinase inhibitors	20130212

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Complexity:	292
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	217.110278721
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	217.110278721
Rotatable Bond Count:	4
Topological Polar Surface Area:	50.1
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.7