(2,5-Dimethyl-1H-pyrrol-1-yl)acetic acid - CAS 109960-17-0

Catalog:	BB002571
Product Name:	(2,5-Dimethyl-1H-pyrrol-1-yl)acetic acid
CAS:	109960-17-0
Synonyms:	2-(2,5-dimethylpyrrol-1-yl)acetic acid

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Computed Properties

IUPAC Name:	2-(2,5-dimethylpyrrol-1-yl)acetic acid
Description:	(2,5-Dimethyl-1H-pyrrol-1-yl)acetic acid (CAS# 109960-17-0) is a useful research chemical.
Molecular Weight:	153.18
Molecular Formula:	C8H11NO2
Canonical SMILES:	CC1=CC=C(N1CC(=O)O)C
InChI:	InChI=1S/C8H11NO2/c1-6-3-4-7(2)9(6)5-8(10)11/h3-4H,5H2,1-2H3,(H,10,11)
InChI Key:	ZLPZIWWWXMHLEK-UHFFFAOYSA-N
Boiling Point:	307.9 °C at 760 mmHg
Purity:	95 %
Density:	1.12 g/cm³
LogP:	1.18950

Publication Number	Title	Priority Date
WO-2019162873-A1	Adduct between a pyrrolic compound and an inorganic oxide hydroxide, a super-adduct between a pyrrolic compound, an inorganic oxide hydroxide and a carbon allotrope, elastomeric composition comprising the super-adduct and methods for producing the same	20180221
CN-112074503-A	Adducts between pyrrole compounds and inorganic oxide hydroxides, superaddites between pyrrole compounds, inorganic oxide hydroxides and carbon allotropes, elastomeric compositions comprising said superaddites and process for preparing them	20180221
EP-3755687-A1	Adduct between a pyrrolic compound and an inorganic oxide hydroxide, a super-adduct between a pyrrolic compound, an inorganic oxide hydroxide and a carbon allotrope, elastomeric composition comprising the super-adduct and methods for producing the same	20180221
US-2014187795-A1	Crth2 modulators and preparation thereof	20101208
WO-2012078210-A1	Crth2 modulators and preparation thereof	20101208

PMID	Publication Date	Title	Journal
16733615	20070201	Two new reactive targets of 2,5-hexanedione in vitro - beta-alanine and glycine	Amino acids

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Related Functional Groups

Pyrroles

[1551432-13-3]
3,6-Bis(2,4-dimethyl-1-pyrrolyl)-1,2,4,5-tetrazine
[1375064-62-2]
Ethyl 2-Bromopyrrole-1-carboxylate
[168102-05-4]
Ethyl 3-Fluoropyrrole-2-carboxylate
[31894-56-1]
Ethyl 5-methyl-3-(thiophen-2-yl)-1H-pyrrole-2-carboxylate
[2411819-11-7]
5-(5-methylpyridin-2-yl)-1H-pyrrole-2-carboxylic acid
[1290536-79-6]
1,1-Dimethylethyl N-[(5S,8S,10aR)-8-[[(diphenylmethyl)amino]carbonyl]decahydro-3-(3-methyl-1-oxobutyl)-6-oxopyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate

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:	148
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	153.078978594
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	153.078978594
Rotatable Bond Count:	2
Topological Polar Surface Area:	42.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2