5,6-Dimethoxyindole-2-carboxylic Acid - CAS 88210-96-2

Catalog:	BB038785
Product Name:	5,6-Dimethoxyindole-2-carboxylic Acid
CAS:	88210-96-2
Synonyms:	5,6-dimethoxy-1H-indole-2-carboxylic acid; 5,6-dimethoxy-1H-indole-2-carboxylic acid

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Computed Properties

IUPAC Name:	5,6-dimethoxy-1H-indole-2-carboxylic acid
Description:	5,6-Dimethoxyindole-2-carboxylic Acid (CAS# 88210-96-2) is a useful research chemical.
Molecular Weight:	221.21
Molecular Formula:	C11H11NO4
Canonical SMILES:	COC1=C(C=C2C(=C1)C=C(N2)C(=O)O)OC
InChI:	InChI=1S/C11H11NO4/c1-15-9-4-6-3-8(11(13)14)12-7(6)5-10(9)16-2/h3-5,12H,1-2H3,(H,13,14)
InChI Key:	UZHQHNDRVITJPL-UHFFFAOYSA-N
Boiling Point:	456.2 °C at 760 mmHg
Density:	1.362 g/cm³
MDL:	MFCD00015459
LogP:	1.88330

Publication Number	Title	Priority Date
US-2021154213-A1	Pharmacological agents for treating ocular diseases	20180405
JP-WO2019004413-A1	Indoline derivative and cytotoxic agent containing the same	20170630
WO-2019004413-A1	INDOLINE DERIVATIVE, AND CYTOTOXIC AGENT CONTAINING THE SAME	20170630
US-2016049262-A1	Melanins as Active Components in Energy Storage Materials	20140814
US-9928968-B2	Melanins as active components in energy storage materials	20140814

PMID	Publication Date	Title	Journal
31812637	20200201	Discovery of dihydroxyindole-2-carboxylic acid derivatives as dual allosteric HIV-1 Integrase and Reverse Transcriptase associated Ribonuclease H inhibitors	Antiviral research
22523636	20120101	Multiple tyrosine metabolites are GPR35 agonists	Scientific reports

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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:	271
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	221.06880783
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	221.06880783
Rotatable Bond Count:	3
Topological Polar Surface Area:	71.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.9