Ethyl Pyrrole-2-carboxylate - CAS 2199-43-1

Catalog:	BB017253
Product Name:	Ethyl Pyrrole-2-carboxylate
CAS:	2199-43-1
Synonyms:	1H-pyrrole-2-carboxylic acid ethyl ester; ethyl 1H-pyrrole-2-carboxylate

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Computed Properties

IUPAC Name:	ethyl 1H-pyrrole-2-carboxylate
Description:	A pyrole derivative used in the preparation of heterocyclic bioactive agents and other pharmaceutical compounds. A catalyst in olefin polymerization.
Molecular Weight:	139.15
Molecular Formula:	C7H9NO2
Canonical SMILES:	CCOC(=O)C1=CC=CN1
InChI:	InChI=1S/C7H9NO2/c1-2-10-7(9)6-4-3-5-8-6/h3-5,8H,2H2,1H3
InChI Key:	PAEYAKGINDQUCT-UHFFFAOYSA-N
Boiling Point:	70 °C / 0.8 mmHg
Density:	1.139 g/cm³
MDL:	MFCD00817049
LogP:	1.19140

Publication Number	Title	Priority Date
CN-112174890-A	Ketone-substituted heterocyclic compounds and their anesthetic action	20201009
WO-2021209539-A1	Pyrrolo[1,2-d][1,2,4]triazine-2-yl-acetamides as inhibitors of the nlrp3 inflammasome pathway	20200415
US-2021171531-A1	Masp-2 inhibitors and methods of use	20191204
WO-2021113682-A1	Masp-2 inhibitors and methods of use	20191204
CN-110814362-A	Preparation method of nano material with carbon-coated metal particle anchoring structure	20191119

PMID	Publication Date	Title	Journal
17137371	20061208	Total synthesis of natural and unnatural lamellarins with saturated and unsaturated D-rings	The Journal of organic chemistry

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Carbonyl Compounds

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	125
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	139.063328530
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	139.063328530
Rotatable Bond Count:	3
Topological Polar Surface Area:	42.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5