4,6-Dichloroindole-2-carboxylic Acid - CAS 101861-63-6

Catalog:	BB000681
Product Name:	4,6-Dichloroindole-2-carboxylic Acid
CAS:	101861-63-6
Synonyms:	4,6-dichloro-1H-indole-2-carboxylic acid; 4,6-dichloro-1H-indole-2-carboxylic acid

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Computed Properties

IUPAC Name:	4,6-dichloro-1H-indole-2-carboxylic acid
Description:	4,6-Dichloroindole-2-carboxylic Acid (CAS# 101861-63-6) is a useful research chemical.
Molecular Weight:	230.05
Molecular Formula:	C9H5Cl2NO2
Canonical SMILES:	C1=C(C=C2C(=C1Cl)C=C(N2)C(=O)O)Cl
InChI:	InChI=1S/C9H5Cl2NO2/c10-4-1-6(11)5-3-8(9(13)14)12-7(5)2-4/h1-3,12H,(H,13,14)
InChI Key:	DHXISZKSSIWRLH-UHFFFAOYSA-N
Boiling Point:	476.9 °C at 760 mmHg
Density:	1.663 g/cm³
Storage:	Sealed in dry, 2-8 °C
MDL:	MFCD00209870
LogP:	3.17290

Publication Number	Title	Priority Date
CN-112028813-A	4-chloro indole compound and preparation method thereof	20200527
WO-2021062319-A1	Indole carboxamide compounds and use thereof for the treatment of mycobacterial infections	20190926
US-2021238204-A1	Indole compounds, process for the preparation and use thereof	20180517
US-2020325124-A1	Therapeutic compounds and methods to treat infection	20171114
AU-2018323459-A1	Spirocycle compounds and methods of making and using same	20170829

PMID	Publication Date	Title	Journal
12781194	20030616	3-(2-carboxyethyl)-4,6-dichloro-1H-indole-2-carboxylic acid: an allosteric inhibitor of fructose-1,6-bisphosphatase at the AMP site	Bioorganic & medicinal chemistry letters
12502360	20030102	Hydantoin-substituted 4,6-dichloroindole-2-carboxylic acids as ligands with high affinity for the glycine binding site of the NMDA receptor	Journal of medicinal 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:	249
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	228.9697338
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	228.9697338
Rotatable Bond Count:	1
Topological Polar Surface Area:	53.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.2