Ethyl 3-Formylpyrrole-2-carboxylate - CAS 36131-43-8

Catalog:	BB022872
Product Name:	Ethyl 3-Formylpyrrole-2-carboxylate
CAS:	36131-43-8
Synonyms:	3-formyl-1H-pyrrole-2-carboxylic acid ethyl ester; ethyl 3-formyl-1H-pyrrole-2-carboxylate

Technical Data

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Computed Properties

IUPAC Name:	ethyl 3-formyl-1H-pyrrole-2-carboxylate
Description:	Ethyl 3-Formylpyrrole-2-carboxylate (CAS# 36131-43-8) is a useful research chemical.
Molecular Weight:	167.16
Molecular Formula:	C8H9NO3
Canonical SMILES:	CCOC(=O)C1=C(C=CN1)C=O
InChI:	InChI=1S/C8H9NO3/c1-2-12-8(11)7-6(5-10)3-4-9-7/h3-5,9H,2H2,1H3
InChI Key:	DHBCCUBZOOUZAX-UHFFFAOYSA-N
Appearance:	Solid
LogP:	1.00390

Publication Number	Title	Priority Date
WO-2021055326-A1	Azole-fused pyridazin-3(2h)-one derivatives	20190916
US-2019330226-A1	Positive allosteric modulators of the muscarinic acetylcholine receptor m1	20180426
EP-2558577-A1	Bi-functional complexes and methods for making and using such complexes	20100416
WO-2011127933-A1	Bi-functional complexes and methods for making and using such complexes	20100416
CA-1195325-A	Imidazole derivatives, processes for the manufacture thereof and pharmaceutical preparations containing them	19811013

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Carbonyl Compounds

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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+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	181
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	167.058243149
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	167.058243149
Rotatable Bond Count:	4
Topological Polar Surface Area:	59.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.7