Ethyl 3,5-Dimethylpyrrole-2-carboxylate - CAS 2199-44-2

Catalog:	BB017254
Product Name:	Ethyl 3,5-Dimethylpyrrole-2-carboxylate
CAS:	2199-44-2
Synonyms:	3,5-dimethyl-1H-pyrrole-2-carboxylic acid ethyl ester; ethyl 3,5-dimethyl-1H-pyrrole-2-carboxylate

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Computed Properties

IUPAC Name:	ethyl 3,5-dimethyl-1H-pyrrole-2-carboxylate
Description:	Ethyl 3,5-Dimethylpyrrole-2-carboxylate (CAS# 2199-44-2) is a useful research chemical. Dyes and metabolites.
Molecular Weight:	167.21
Molecular Formula:	C9H13NO2
Canonical SMILES:	CCOC(=O)C1=C(C=C(N1)C)C
InChI:	InChI=1S/C9H13NO2/c1-4-12-9(11)8-6(2)5-7(3)10-8/h5,10H,4H2,1-3H3
InChI Key:	IZSBSZYFPYIJDI-UHFFFAOYSA-N
Boiling Point:	135-136 °C (10 mmHg)
Density:	1.08 g/cm³
MDL:	MFCD00010645
LogP:	1.80820

Publication Number	Title	Priority Date
CN-112321477-A	3, 5-dimethyl-4-sulfuryl-1H-pyrrole compound, preparation method and application	20201130
US-2020323821-A1	Pyrrole compounds	20190403
WO-2020205934-A1	Pyrrole compounds	20190403
TW-202102474-A	Pyrrole compounds	20190403
CN-113166115-A	Monomeric and multimeric anti-HBV agents	20181005

PMID	Publication Date	Title	Journal
21201188	20080924	Ethyl 3,5-dimethyl-1H-pyrrole-2-carboxyl-ate	Acta crystallographica. Section E, Structure reports online

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Related Functional Groups

Carbonyl Compounds

[5650-34-0]
Oxiran-2-yl(phenyl)methanone
[959574-98-2]
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[1035840-45-9]
1-(5-Methoxy-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
[832741-29-4]
1-(4-Bromo-5-propylthiophen-2-yl)ethanone
[70912-52-6]
1,3-Dioxane-4,6-dione,2,2-dimethyl-5-(2-pyrrolidinylidene)-
[1018125-51-3]
2-(6-Ethyl-3-methyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-1-yl)acetic acid

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:	170
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	167.094628657
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	167.094628657
Rotatable Bond Count:	3
Topological Polar Surface Area:	42.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2