2-Cyanoethyl 3-Oxobutyrate - CAS 65193-87-5

Catalog:	BB032657
Product Name:	2-Cyanoethyl 3-Oxobutyrate
CAS:	65193-87-5
Synonyms:	3-oxobutanoic acid 2-cyanoethyl ester; 2-cyanoethyl 3-oxobutanoate

Technical Data

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Computed Properties

IUPAC Name:	2-cyanoethyl 3-oxobutanoate
Description:	2-Cyanoethyl 3-Oxobutyrate (CAS# 65193-87-5) is an intermediate in the synthesis of Felodipine-d3 (F232377), a labelled dihydropyridine calcium channel blocker.
Molecular Weight:	155.15
Molecular Formula:	C7H9NO3
Canonical SMILES:	CC(=O)CC(=O)OCCC#N
InChI:	InChI=1S/C7H9NO3/c1-6(9)5-7(10)11-4-2-3-8/h2,4-5H2,1H3
InChI Key:	SWJVFAOGXDGTCX-UHFFFAOYSA-N
Boiling Point:	288.196 °C at 760 mmHg
Density:	1.124 g/cm³
LogP:	-0.61062

Publication Number	Title	Priority Date
CN-110615757-A	Preparation method of dihydropyridine compound	20190919
CN-110615757-B	Preparation method of dihydropyridine compound	20190919
CN-109232340-B	Method for preparing 3-amino-2-thiocyano-alpha, beta-unsaturated compound	20181025
EP-3533783-A1	Improved process for the manufacture of 2-cyanoethyl acetoacetate	20180228
EP-3533783-B1	Improved process for the manufacture of 2-cyanoethyl acetoacetate	20180228

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P260, P264, P270, P280, P301+P312, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P330, P363, P405, and P501
Signal Word:	Danger

Complexity:	201
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	155.058243149
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	155.058243149
Rotatable Bond Count:	5
Topological Polar Surface Area:	67.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.4