3-Indoleglyoxylic Acid - CAS 1477-49-2

Catalog:	BB010232
Product Name:	3-Indoleglyoxylic Acid
CAS:	1477-49-2
Synonyms:	2-(1H-indol-3-yl)-2-oxoacetic acid; 2-(1H-indol-3-yl)-2-oxoacetic acid

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Computed Properties

IUPAC Name:	2-(1H-indol-3-yl)-2-oxoacetic acid
Description:	3-Indoleglyoxylic Acid (CAS# 1477-49-2) is a compound used in the preparation of various indoleglyoxylates as inhibitors of sortase A and isocitrate lyase.
Molecular Weight:	189.17
Molecular Formula:	C10H7NO3
Canonical SMILES:	C1=CC=C2C(=C1)C(=CN2)C(=O)C(=O)O
InChI:	InChI=1S/C10H7NO3/c12-9(10(13)14)7-5-11-8-4-2-1-3-6(7)8/h1-5,11H,(H,13,14)
InChI Key:	DWLVFWDCSFTDOD-UHFFFAOYSA-N
Boiling Point:	413 ℃ at 760 mmHg
Density:	1.477 g/cm³
MDL:	MFCD00005625
LogP:	1.43520

Publication Number	Title	Priority Date
WO-2021127701-A1	Pet food compositions	20191219
WO-2021119554-A1	Compositions and methods for potentiating immune activity	20191212
US-2020390746-A1	Therapeutic Compounds	20190603
WO-2020245133-A1	Therapeutic compositions comprising deuterated or partially deuterated n,n-dimethyltryptamine compounds	20190603
WO-2020223306-A1	Pim kinase inhibitor compositions and uses thereof	20190429

PMID	Publication Date	Title	Journal
21747753	20110101	Zorrimidazolone, a bioactive alkaloid from the non-indigenous mediterranean stolidobranch Polyandrocarpa zorritensis	Marine drugs
21035332	20101201	Synthetic analogs of indole-containing natural products as inhibitors of sortase A and isocitrate lyase	Bioorganic & medicinal chemistry letters
18061444	20080101	1-Toluene-sulfonyl-3-[(3'-hydroxy-5'-substituted)-gamma-butyrolactone]-indoles: synthesis, COX-2 inhibition and anti-cancer activities	Bioorganic & medicinal chemistry letters
15962942	20050601	Prediction of genotoxicity of chemical compounds by statistical learning methods	Chemical research in toxicology
14535775	20031017	Complete and remarkable reversal of chemoselectivity in [4 + 2] cycloadditions involving electron-poor indoles as dienophiles. Diels-Alder versus hetero-Diels-Alder processes	The Journal of organic chemistry

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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:	264
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	189.042593085
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	189.042593085
Rotatable Bond Count:	2
Topological Polar Surface Area:	70.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.9