5-Chloroindole-3-acetic Acid - CAS 1912-45-4

Catalog:	BB014798
Product Name:	5-Chloroindole-3-acetic Acid
CAS:	1912-45-4
Synonyms:	2-(5-chloro-1H-indol-3-yl)acetic acid; 2-(5-chloro-1H-indol-3-yl)acetic acid

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Computed Properties

IUPAC Name:	2-(5-chloro-1H-indol-3-yl)acetic acid
Description:	5-Chloroindole-3-acetic Acid can be used in biological study for defining the selectivity of processes along the auxin response chain: a study using auxin analogs.
Molecular Weight:	209.63
Molecular Formula:	C10H8ClNO2
Canonical SMILES:	C1=CC2=C(C=C1Cl)C(=CN2)CC(=O)O
InChI:	InChI=1S/C10H8ClNO2/c11-7-1-2-9-8(4-7)6(5-12-9)3-10(13)14/h1-2,4-5,12H,3H2,(H,13,14)
InChI Key:	ZEIRLSDFVXNFGG-UHFFFAOYSA-N
Boiling Point:	445.6 °C at 760 mmHg
Density:	1.483 g/cm³
MDL:	MFCD00130159
LogP:	2.44840

Publication Number	Title	Priority Date
WO-2021066573-A1	Novel compound and use thereof in treating autoimmune diseases	20191004
KR-20210040803-A	Compounds and pharmaceutical compositions for treating autoimmune diseases	20191004
CN-109387619-A	A kind of sperm combined detection kit	20181107
US-2020337315-A1	Seaweed composition	20171117
WO-2019046668-A1	AMIDE-SUBSTITUTED THIAZOLES AS INHIBITORS OF SECRETIC PROTEIN	20170831

PMID	Publication Date	Title	Journal
21949661	20110101	Synthesis characterization and biological activity study of new schiff and mannich bases and some metal complexes derived from isatin and dithiooxamide	Bioinorganic chemistry and applications
17481907	20070701	Binding of ring-substituted indole-3-acetic acids to human serum albumin	Bioorganic & medicinal chemistry
12182852	20020916	Halogenated indole-3-acetic acids as oxidatively activated prodrugs with potential for targeted cancer therapy	Bioorganic & medicinal chemistry letters

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[5650-34-0]
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[17746-05-3]
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[70199-62-1]
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[35153-16-3]
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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:	234
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	209.0243562
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	209.0243562
Rotatable Bond Count:	2
Topological Polar Surface Area:	53.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2