5-Fluoroindole - CAS 399-52-0
Catalog: |
BB024215 |
Product Name: |
5-Fluoroindole |
CAS: |
399-52-0 |
Synonyms: |
5-fluoro-1H-indole |
IUPAC Name: | 5-fluoro-1H-indole |
Description: | 5-Fluoroindole (CAS# 399-52-0) is a reactant used in various syntheses. It was used in the synthesis of Spirotetrahydro β-Carbolines (Spiroindolones), which is a new class of potent and orally efficacious compounds for the treatment of malaria. 5-Fluoroindole was also a reactant in direct indole and pyrrole couplings to carbonyl compound in total synthesis of Acremoauxin A and Oxazinin 3. |
Molecular Weight: | 135.14 |
Molecular Formula: | C8H6FN |
Canonical SMILES: | C1=CC2=C(C=CN2)C=C1F |
InChI: | InChI=1S/C8H6FN/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H |
InChI Key: | ODFFPRGJZRXNHZ-UHFFFAOYSA-N |
Boiling Point: | 258 ℃ at 760 mmHg |
Melting Point: | 44-48 ℃ |
Purity: | 95 % |
Density: | 1.273 g/cm3 |
Appearance: | Off-white crystalline powder |
Storage: | 2-8 ℃ |
MDL: | MFCD00005671 |
LogP: | 2.30700 |
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 |
CN-111253300-A | Bisindole compound and preparation method and application thereof | 20200330 |
WO-2021144439-A1 | Quinoxaline derivatives | 20200117 |
WO-2021083060-A1 | Five-membered heterocyclic oxocarboxylic acid compound and medical use thereof | 20191028 |
WO-2021076572-A1 | Ergoline-like compounds for promoting neural plasticity | 20191014 |
US-2021009603-A1 | Substituted tetrahydropyranoindoles, derivatives thereof, and their methods of synthesis and use | 20190709 |
PMID | Publication Date | Title | Journal |
23000821 | 20121107 | Simple and inexpensive incorporation of 19F-tryptophan for protein NMR spectroscopy | Chemical communications (Cambridge, England) |
22730106 | 20120917 | Ground and electronically excited singlet-state structures of 5-fluoroindole deduced from rotationally resolved electronic spectroscopy and ab initio theory | Chemphyschem : a European journal of chemical physics and physical chemistry |
20704418 | 20100820 | Pictet-Spengler based synthesis of a bisarylmaleimide glycogen synthase kinase-3 inhibitor | Organic letters |
19618939 | 20090813 | Discovery of leukotriene A4 hydrolase inhibitors using metabolomics biased fragment crystallography | Journal of medicinal chemistry |
17941672 | 20071109 | A new, stereoselective, ring-forming reaction of 1,2-ethanedithiol with N-acylated indoles | The Journal of organic chemistry |
Complexity: | 126 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 135.048427358 |
Formal Charge: | 0 |
Heavy Atom Count: | 10 |
Hydrogen Bond Acceptor Count: | 1 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 135.048427358 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 15.8 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.4 |
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