N-Cyanoacetylurethane - CAS 6629-04-5

Catalog:	BB032976
Product Name:	N-Cyanoacetylurethane
CAS:	6629-04-5
Synonyms:	ethyl N-(2-cyanoacetyl)carbamate

Technical Data

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Computed Properties

IUPAC Name:	ethyl N-(2-cyanoacetyl)carbamate
Description:	N-Cyanoacetylurethane (CAS# 6629-04-5) is used in the synthesis of inhibitors targetting the PDZ domain of PICK1, which is a potential target for brain ischemia, pain and addiction illnesses. Also it is used in the synthesis of cathespin K inhibitors.
Molecular Weight:	156.14
Molecular Formula:	C6H8N2O3
Canonical SMILES:	CCOC(=O)NC(=O)CC#N
InChI:	InChI=1S/C6H8N2O3/c1-2-11-6(10)8-5(9)3-4-7/h2-3H2,1H3,(H,8,9,10)
InChI Key:	HSOGVWWWGVFXGF-UHFFFAOYSA-N
Melting Point:	167-169 ℃ (lit.)
Purity:	95 %
Density:	1.197 g/cm³
MDL:	MFCD00001937
LogP:	0.56368

Publication Number	Title	Priority Date
CN-112645936-A	Substituted pyridazinone compound and use thereof	20201217
US-2021230146-A1	Thyroid hormone receptor agonists and use thereof	20200113
WO-2021143706-A1	Substituted triazinones as thyroid hormone receptor agonists	20200113
WO-2021121210-A1	Fused-ring derivative, and preparation method therefor and medical use thereof	20191216
CN-112707892-A	Pyridazinone or pyridazine compound and derivative and pharmaceutical composition thereof	20191024

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	203
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	156.05349212
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	156.05349212
Rotatable Bond Count:	3
Topological Polar Surface Area:	79.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0