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| CAS No.: | 39603-24-2 |
|---|---|
| Name: | 5,7-Dimethylisatin |
| Molecular Structure: | |
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| Formula: | C10H9NO2 |
| Molecular Weight: | 175.187 |
| Synonyms: | 1H-Indole-2,3-dione, 5,7-dimethyl- (9CI);5,7-Dimethyl-1H-indole-2,3-dione;5,7-Dimethylindoline-2,3-dione;Indole-2,3-dione, 5,7-dimethyl-;BRN 0143679; |
| EINECS: | -0 |
| Density: | 1.25 g/cm3 |
| Melting Point: | 245 °C |
| Boiling Point: | 306.47°C (rough estimate) |
| Solubility: | Insoluble in water |
| Appearance: | Red to red-brown powder |
| Hazard Symbols: |
 Xi
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| Safety: | 24/25-22 |
| PSA: | 46.17000 |
| LogP: | 1.57620 |
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Specification
The 5,7-Dimethylisatin with CAS registry number of 39603-24-2 is also known as 1H-Indole-2,3-dione,5,7-dimethyl-. The IUPAC name is 5,7-Dimethyl-1H-indole-2,3-dione. It belongs to product categories of Miscellaneous. In addition, the formula is C10H9NO2 and the molecular weight is 175.18. This chemical is a red to red-brown powder and should be sealed in cool, dry place.
Physical properties about 5,7-Dimethylisatin are: (1)ACD/LogP: 1.48; (2)ACD/LogD (pH 5.5): 1.48; (3)ACD/LogD (pH 7.4): 1.48; (4)ACD/BCF (pH 5.5): 7.84; (5)ACD/BCF (pH 7.4): 7.83; (6)ACD/KOC (pH 5.5): 151.93; (7)ACD/KOC (pH 7.4): 151.79; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)Index of Refraction: 1.586; (11)Molar Refractivity: 47.07 cm3; (12)Molar Volume: 140.1 cm3; (13)Surface Tension: 47.3 dyne/cm; (14)Density: 1.25 g/cm3.
Preparation of 5,7-Dimethylisatin: it is prepared by reaction of hydroxyimino-acetic acid-(2,4-dimethyl-anilide). The reaction needs reagent H2SO4 at the temperature of 80 °C for 20 minutes. The yield is about 80%.
Uses of 5,7-Dimethylisatin: it is used to produce cyano-(5,7-dimethyl-2-oxo-1,2-dihydro-indol-3-ylidene)-acetic acid ethyl ester by knoevenagel condensation with cyanoacetic acid ethyl ester. The reaction occurs with reagent neutral alumina and other condition of microwave irradiation for 8 minutes. The yield is about 77%.
When you are using this chemical, please be cautious about it. As a chemical, it may cause inflammation to the skin or other mucous membranes. During using it, do not breathe dust and also avoid contact with skin or eyes
You can still convert the following datas into molecular structure:
1. Canonical SMILES: CC1=CC(=C2C(=C1)C(=O)C(=O)N2)C
2. InChI: InChI=1S/C10H9NO2/c1-5-3-6(2)8-7(4-5)9(12)10(13)11-8/h3-4H,1-2H3,(H,11,12,13)
3. InChIKey: HFZSCCJTJGWTDZ-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 421mg/kg (421mg/kg) | LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION | Pharmaceutical Chemistry Journal Vol. 15, Pg. 858, 1981. |