Methyl isocyanoacetate - CAS 39687-95-1

Catalog:	BB024086
Product Name:	Methyl isocyanoacetate
CAS:	39687-95-1
Synonyms:	methyl 2-isocyanoacetate

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Computed Properties

IUPAC Name:	methyl 2-isocyanoacetate
Description:	Methyl isocyanoacetate (CAS# 39687-95-1) is used in the Cu-catalyzed, diastereoselective synthesis of oxazolines (O846550).
Molecular Weight:	99.09
Molecular Formula:	C4H5NO2
Canonical SMILES:	COC(=O)C[N+]#[C-]
InChI:	InChI=1S/C4H5NO2/c1-5-3-4(6)7-2/h3H2,2H3
InChI Key:	CRXFROMHHBMNAB-UHFFFAOYSA-N
Boiling Point:	75-76 ℃10 mmHg (lit.)
Purity:	95 %
Density:	1.09 g/cm³
Appearance:	Yellow to red to brown liquid
Storage:	-20 ℃
MDL:	MFCD00000006
LogP:	-0.69060

Publication Number	Title	Priority Date
CN-113372276-A	Indazole derivative and application thereof	20210525
WO-2021190615-A1	Compounds as casein kinase inhibitors	20200327
WO-2021190616-A1	Methods for inhibiting casein kinases	20200327
WO-2020249821-A1	Novel arginase inhibitors	20190614
US-2020397797-A1	Heterocyclic compounds	20190606

PMID	Publication Date	Title	Journal
21751405	20110905	Highly active copper-network catalyst for the direct aldol reaction	Chemistry, an Asian journal
21314170	20110318	Highly diastereo- and enantioselective aldol reaction of methyl α-isocyanoacetate: a cooperative catalysis approach	Organic letters
19947585	20100101	Use of cyclohexylisocyanide and methyl 2-isocyanoacetate as convertible isocyanides for microwave-assisted fluorous synthesis of 1,4-benzodiazepine-2,5-dione library	Journal of combinatorial chemistry
16496990	20060303	Enantioselective Rh-catalyzed hydrogenation of N-formyl dehydroamino esters with monodentate phosphoramidite ligands	The Journal of organic chemistry

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[51355-91-0]
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[1281984-38-0]
1-Cyclopentyl-3,5-dinitro-1H-pyrazole

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GHS Hazard Statement:	H302 (97.73%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P260, P261, P264, P270, P271, P280, P301+P312, P301+P330+P331, P302+P352, P303+P361+P353, P304+P312, P304+P340, P305+P351+P338, P310, P311, P312, P321, P322, P330, P363, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	110
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	99.032028402
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	99.032028402
Rotatable Bond Count:	2
Topological Polar Surface Area:	30.7 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.5