5-Fluoroindole-2-carboxylic acid - CAS 399-76-8

Catalog:	BB024235
Product Name:	5-Fluoroindole-2-carboxylic acid
CAS:	399-76-8
Synonyms:	5-fluoro-1H-indole-2-carboxylic acid

Technical Data

Patents

Literatures

Computed Properties

IUPAC Name:	5-fluoro-1H-indole-2-carboxylic acid
Description:	5-Fluoroindole-2-carboxylic Acid can be used as an APE1 inhibitor to treat cancer.
Molecular Weight:	179.15
Molecular Formula:	C9H6FNO2
Canonical SMILES:	C1=CC2=C(C=C1F)C=C(N2)C(=O)O
InChI:	InChI=1S/C9H6FNO2/c10-6-1-2-7-5(3-6)4-8(11-7)9(12)13/h1-4,11H,(H,12,13)
InChI Key:	WTXBRZCVLDTWLP-UHFFFAOYSA-N
Boiling Point:	422.2 °C at 760 mmHg
Melting Point:	254-258 °C
Purity:	95 %
Density:	1.51 g/cm³
Appearance:	White to beige powder, crystals, crystalline powder and/or chunks
Storage:	0-6 °C
MDL:	MFCD00005612
LogP:	2.00520

Publication Number	Title	Priority Date
CN-111196801-A	Aporphine alkaloid derivative and preparation method and application thereof	20200114
WO-2021119554-A1	Compositions and methods for potentiating immune activity	20191212
JP-2021024787-A	Heterocyclic compound	20190731
WO-2021020585-A1	Heterocyclic compound	20190731
WO-2021020586-A1	Heterocyclic compound	20190731

PMID	Publication Date	Title	Journal
23571415	20130601	Structure-based identification of OATP1B1/3 inhibitors	Molecular pharmacology
22591730	20120615	Thieno[3,2-d]pyrimidin-4(3H)-one derivatives as PDK1 inhibitors discovered by fragment-based screening	Bioorganic & medicinal chemistry letters
19734910	20091001	Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum	Nature chemical biology
15115392	20040506	Non-peptidic small-molecule inhibitors of the single-chain hepatitis C virus NS3 protease/NS4A cofactor complex discovered by structure-based NMR screening	Journal of medicinal chemistry
11836247	20020419	Sustained ER Ca2+ depletion suppresses protein synthesis and induces activation-enhanced cell death in mast cells	The Journal of biological chemistry

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[1375064-48-4]
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Complexity:	222
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	179.0382566
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	179.0382566
Rotatable Bond Count:	1
Topological Polar Surface Area:	53.1
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.4