4-Bromoindole-3-carboxylic Acid - CAS 110811-31-9

Catalog:	BB002675
Product Name:	4-Bromoindole-3-carboxylic Acid
CAS:	110811-31-9
Synonyms:	4-bromo-1H-indole-3-carboxylic acid; 4-bromo-1H-indole-3-carboxylic acid

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	4-bromo-1H-indole-3-carboxylic acid
Description:	4-Bromoindole-3-carboxylic Acid (CAS# 110811-31-9) is a useful research chemical.
Molecular Weight:	240.05
Molecular Formula:	C9H6BrNO2
Canonical SMILES:	C1=CC2=C(C(=C1)Br)C(=CN2)C(=O)O
InChI:	InChI=1S/C9H6BrNO2/c10-6-2-1-3-7-8(6)5(4-11-7)9(12)13/h1-4,11H,(H,12,13)
InChI Key:	GJQQLCJFHKJARJ-UHFFFAOYSA-N
Boiling Point:	470.9 °C at 760 mmHg
Density:	1.838 g/cm³
LogP:	2.62860

Publication Number	Title	Priority Date
WO-2020251957-A1	Prostaglandin e2 receptor 4 antagonists and uses thereof	20190611
EP-3423435-A1	Substituted indole mcl-1 inhibitors	20160304
US-2016009706-A1	Quinuclidines for modulating alpha 7 activity	20140711
US-2017166561-A1	Quinuclidine compounds for modulating alpha7-nicotinic acetylcholine receptor activity	20140711
US-9434724-B2	Quinuclidines for modulating alpha 7 activity	20140711

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Related Functional Groups

Carbonyl Compounds

[91125-43-8]
Sulfophenyl nonanoate sodium salt
[5650-34-0]
Oxiran-2-yl(phenyl)methanone
[1383427-98-2]
(S)-Hexahydropyrazino[2,1-c][1,4]oxazin-4(3H)-one hydrochloride
[1018141-88-2]
1-(2-Cyanoethyl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
[832741-29-4]
1-(4-Bromo-5-propylthiophen-2-yl)ethanone
[70912-52-6]
1,3-Dioxane-4,6-dione,2,2-dimethyl-5-(2-pyrrolidinylidene)-

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	222
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	238.95819
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	238.95819
Rotatable Bond Count:	1
Topological Polar Surface Area:	53.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.3