5-Methoxyisatin
- CAS NO.：39755-95-8
- Empirical Formula: C9H7NO3
- Molecular Weight: 177.16
- MDL number: MFCD00169023
- EINECS: 670-372-2
- SAFETY DATA SHEET (SDS)
- Update Date: 2023-06-20 22:47:09
What is 5-Methoxyisatin?
Chemical properties
Dark red to brown solid
The Uses of 5-Methoxyisatin
5-Methoxyisatin is used for Pharmaceutical intermediates, a raw material used in chemical synthesis.
Preparation
Using water as solvent, 5-methoxyaniline reacted with chloral hydrate and hydroxylamine hydrochloride at 90 ℃ for 3.5h to obtain p-methoxyisonitrosoacetanilide in 95% yield. After hydrolysis, 5-methoxyisatin was obtained in 88% yield by cyclization at 92℃ with concentrated H2SO4 (75%).
Definition
ChEBI: 5-Methoxyisatin is a member of indoles. It has a role as an anticoronaviral agent.
Synthesis Reference(s)
The Journal of Organic Chemistry, 42, p. 1344, 1977 DOI: 10.1021/jo00428a016
Properties of 5-Methoxyisatin
| Melting point: | 201-203°C |
| Density | 1.346±0.06 g/cm3(Predicted) |
| storage temp. | Sealed in dry,Room Temperature |
| form | powder to crystal |
| pka | 9.73±0.20(Predicted) |
| color | Orange to Amber to Dark red |
| Water Solubility | Soluble in cold water. |
| InChI | InChI=1S/C9H7NO3/c1-13-5-2-3-7-6(4-5)8(11)9(12)10-7/h2-4H,1H3,(H,10,11,12) |
| CAS DataBase Reference | 39755-95-8(CAS DataBase Reference) |
Safety information for 5-Methoxyisatin
| Signal word | Warning |
| Pictogram(s) |
 Exclamation Mark Irritant GHS07 |
| GHS Hazard Statements |
H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation H335:Specific target organ toxicity, single exposure;Respiratory tract irritation |
| Precautionary Statement Codes |
P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P304+P340:IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. P405:Store locked up. |
Computed Descriptors for 5-Methoxyisatin
| InChIKey | DMHGXMPXHPOXBF-UHFFFAOYSA-N |
| SMILES | N1C2=C(C=C(OC)C=C2)C(=O)C1=O |
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