Methyl 3-Cyanopropionate - CAS 4107-62-4

Catalog:	BB024775
Product Name:	Methyl 3-Cyanopropionate
CAS:	4107-62-4
Synonyms:	3-cyanopropanoic acid methyl ester; methyl 3-cyanopropanoate

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	methyl 3-cyanopropanoate
Description:	Methyl 3-Cyanopropionate (CAS# 4107-62-4) is used in the preparation of anticancer agents. Also used in the design of the 'dipeptoid' analogs of cholecystokinin.
Molecular Weight:	113.11
Molecular Formula:	C5H7NO2
Canonical SMILES:	COC(=O)CCC#N
InChI:	InChI=1S/C5H7NO2/c1-8-5(7)3-2-4-6/h2-3H2,1H3
InChI Key:	BPSKURPOKFSLHJ-UHFFFAOYSA-N
Boiling Point:	216 °C
Density:	1.08 g/cm³
LogP:	0.46318

Publication Number	Title	Priority Date
WO-2021009274-A1	Copolymer of ethylene and ion pair compound	20190718
WO-2020243178-A1	Heterocyclic compounds as prmt5 inhibitors	20190530
CN-110003047-A	A kind of acetone cyanohydrin reacts the method for preparing nitrile with alkyl halide	20190506
WO-2019214610-A1	Dihydropyrimidine derivatives and uses thereof in the treatment of hbv infection or of hbv-induced diseases	20180508
AU-2019266729-A1	Dihydropyrimidine derivatives and uses thereof in the treatment of HBV infection or of HBV-induced diseases	20180508

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Related Functional Groups

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GHS Hazard Statement:	H227 (33.33%): Combustible liquid [Warning Flammable liquids]
Precautionary Statement:	P201, P202, P210, P261, P264, P270, P271, P280, P281, P301+P310, P302+P352, P304+P340, P305+P351+P338, P308+P313, P312, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P370+P378, P403+P233, P403+P235, P405, and P501
Signal Word:	Danger

Complexity:	122
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	113.047678466
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	113.047678466
Rotatable Bond Count:	3
Topological Polar Surface Area:	50.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.3