3,5-dimethyl-1H-pyrrole-2-carboxylic acid - CAS 4513-93-3

Catalog:	BB025774
Product Name:	3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CAS:	4513-93-3
Synonyms:	3,5-dimethyl-1H-pyrrole-2-carboxylic acid; 3,5-dimethyl-1H-pyrrole-2-carboxylic acid

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Computed Properties

IUPAC Name:	3,5-dimethyl-1H-pyrrole-2-carboxylic acid
Description:	3,5-dimethyl-1H-pyrrole-2-carboxylic acid (CAS# 4513-93-3) is a useful research chemical.
Molecular Weight:	139.15
Molecular Formula:	C7H9NO2
Canonical SMILES:	CC1=CC(=C(N1)C(=O)O)C
InChI:	InChI=1S/C7H9NO2/c1-4-3-5(2)8-6(4)7(9)10/h3,8H,1-2H3,(H,9,10)
InChI Key:	XQGVQRPSTODODM-UHFFFAOYSA-N
Boiling Point:	318.4 °C at 760 mmHg
Density:	1.233 g/cm³
MDL:	MFCD02681967
LogP:	1.32970

Publication Number	Title	Priority Date
EP-3664780-A1	Pharmaceutical compositions	20170811
TW-201919600-A	Pharmaceutical composition	20170811
WO-2019030540-A1	PHARMACEUTICAL COMPOSITIONS	20170811
JP-2020530475-A	Pharmaceutical composition	20170811
US-2020261383-A1	Pharmaceutical compositions	20170811

PMID	Publication Date	Title	Journal
16143774	20050901	Hydrogen-bonding patterns in six derivatives of 2,4-dimethylpyrrole	Acta crystallographica. Section C, Crystal structure communications

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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:	147
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:	2
Isotope Atom Count:	0
Monoisotopic Mass:	139.063328530
Rotatable Bond Count:	1
Topological Polar Surface Area:	53.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.3