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| CAS No.: | 607-28-3 |
|---|---|
| Name: | ISATIN-3-OXIME |
| Molecular Structure: | |
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| Formula: | C8H6N2O2 |
| Molecular Weight: | 162.148 |
| Synonyms: | Indole-2,3-dione,3-oxime (7CI,8CI);Isatin, 3-oxime (6CI);Isatin b-oxime;NSC 9355; |
| EINECS: | 210-132-2 |
| Density: | 1.49 g/cm3 |
| Melting Point: | 228°C (dec.) |
| Boiling Point: | 400.5 °C at 760 mmHg |
| Flash Point: | 196 °C |
| Safety: | 22-24/25 |
| PSA: | 61.69000 |
| LogP: | 0.95500 |
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Specification
This chemical is called 1H-Indole-2,3-dione, 3-oxime, and its systematic name is 3-(hydroxyamino)-2H-indol-2-one. With the molecular formula of C8H6N2O2, its product categories are Indoles; Simple Indoles. The CAS registry number of this chemical is 607-28-3. In addition, this chemical should be sealed in the cool and dry place.
Other characteristics of the 1H-Indole-2,3-dione, 3-oxime can be summarised as followings: (1)ACD/LogP: -0.31; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.31; (4)ACD/LogD (pH 7.4): -0.34; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 16.22; (8)ACD/KOC (pH 7.4): 14.96; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 41.9 Å2; (13)Index of Refraction: 1.706; (14)Molar Refractivity: 42.12 cm3; (15)Molar Volume: 108.2 cm3; (16)Polarizability: 16.69×10-24cm3; (17)Surface Tension: 62.6 dyne/cm; (18)Density: 1.49 g/cm3; (19)Flash Point: 196 °C; (20)Enthalpy of Vaporization: 75.29 kJ/mol; (21)Boiling Point: 400.5 °C at 760 mmHg; (22)Vapour Pressure: 4.43E-08 mmHg at 25°C.
Uses of this chemical: The 1H-Indole-2,3-dione, 3-oxime could react with acetic acid anhydride, and obtain the N-(2-oxo-indolin-3-yl)-acetamide. This reaction needs the reagent of In, AcOH. and the solvent of tetrahydrofuran. The yield is 69 %. In addition, this reaction should be taken for 18 hours. The other condition is heating.
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When you are using this chemical, please be cautious about it as the following: Do not breathe dust. Avoid contacting with skin and eyes.
You can still convert the following datas into molecular structure:
1.SMILES: O=C/2/N=C1/C=C\C=C/C1=C\2NO
2.InChI: InChI=1/C8H6N2O2/c11-8-7(10-12)5-3-1-2-4-6(5)9-8/h1-4,12H,(H,9,10,11)
3.InChIKey: LNMAXZZQNSPQSR-UHFFFAOYAP
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 150mg/kg (150mg/kg) | BEHAVIORAL: COMA | Journal of Pharmacology and Experimental Therapeutics. Vol. 119, Pg. 522, 1957. Link to PubMed |
| rat | LD | oral | > 500mg/kg (500mg/kg) | National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 22, 1953. |