5-Fluoroindole-3-acetic Acid - CAS 443-73-2
Catalog: |
BB025578 |
Product Name: |
5-Fluoroindole-3-acetic Acid |
CAS: |
443-73-2 |
Synonyms: |
2-(5-fluoro-1H-indol-3-yl)acetic acid; 2-(5-fluoro-1H-indol-3-yl)acetic acid |
IUPAC Name: | 2-(5-fluoro-1H-indol-3-yl)acetic acid |
Description: | 5-Fluoroindole-3-acetic Acid can be used as reactant/reagent for design, synthesis, and biol. evaluation of novel tetrahydroprotoberberine derivatives as selective α1A-adrenoceptor antagonists. |
Molecular Weight: | 193.17 |
Molecular Formula: | C10H8FNO2 |
Canonical SMILES: | C1=CC2=C(C=C1F)C(=CN2)CC(=O)O |
InChI: | InChI=1S/C10H8FNO2/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: | GWLLOJBOPVNWNF-UHFFFAOYSA-N |
Boiling Point: | 417.9 °C at 760 mmHg |
Density: | 1.446 g/cm3 |
Appearance: | Yellowish to off-white crystalline powder |
MDL: | MFCD00056921 |
LogP: | 1.93410 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] |
Precautionary Statement: | P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
US-2021115038-A1 | Malic enzyme inhibitors | 20191017 |
WO-2021074898-A1 | Malic enzyme inhibitors | 20191017 |
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 |
WO-2021000935-A1 | Hpk1 inhibitors and uses thereof | 20190704 |
PMID | Publication Date | Title | Journal |
17481907 | 20070701 | Binding of ring-substituted indole-3-acetic acids to human serum albumin | Bioorganic & medicinal chemistry |
16443460 | 20060217 | Sensitive high-performance liquid chromatographic assay for D-amino-acid oxidase activity in mammalian tissues using a fluorescent non-natural substrate, 5-fluoro-D-tryptophan | Journal of chromatography. A |
16198131 | 20060101 | A 1H/19F minicoil NMR probe for solid-state NMR: application to 5-fluoroindoles | Journal of magnetic resonance (San Diego, Calif. : 1997) |
12182852 | 20020916 | Halogenated indole-3-acetic acids as oxidatively activated prodrugs with potential for targeted cancer therapy | Bioorganic & medicinal chemistry letters |
12067256 | 20020601 | Reactivity toward thiols and cytotoxicity of 3-methylene-2-oxindoles, cytotoxins from indole-3-acetic acids, on activation by peroxidases | Chemical research in toxicology |
Complexity: | 234 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 193.05390666 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 193.05390666 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 53.1 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.5 |
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