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| CAS No.: | 271-44-3 |
|---|---|
| Name: | Indazole |
| Molecular Structure: | |
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| Formula: | C7H6N2 |
| Molecular Weight: | 118.138 |
| Synonyms: | Indazole(6CI);1,2-Diazaindene;1H-Benzopyrazole;2-Azaindole;Isoindazole;NSC 26336;NSC 90357;1H-Indazole; |
| EINECS: | 205-978-4 |
| Density: | 1.242 g/cm3 |
| Melting Point: | 145-148 °C(lit.) |
| Boiling Point: | 270 °C at 760 mmHg |
| Flash Point: | 128.5 °C |
| Solubility: | soluble in hot water |
| Appearance: | white to beige needle-like crystalline powder |
| Safety: | 22-24/25 |
| PSA: | 28.68000 |
| LogP: | 1.56290 |
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Specification
The IUPAC name of Indazole is 1H-indazole. With the CAS registry number 271-44-3, it is also named as 1,2-Diazaindene. The product's categories are Indoles and Derivatives; Indazole; Organoborons. It is white to beige needle-like crystalline powder which is easily soluble in dilute acid, soluble in alcohol, ether and hot water. It is a heterocyclic aromatic organic compound. And Indazole derivatives display a broad variety of biological activities.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.82; (4)ACD/LogD (pH 7.4): 1.82; (5)ACD/BCF (pH 5.5): 14.23; (6)ACD/BCF (pH 7.4): 14.23; (7)ACD/KOC (pH 5.5): 232.83; (8)ACD/KOC (pH 7.4): 232.85; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.696; (13)Molar Refractivity: 36.61 cm3; (14)Molar Volume: 95 cm3; (15)Polarizability: 14.51×10-24 cm3; (16)Surface Tension: 60.1 dyne/cm; (17)Enthalpy of Vaporization: 48.77 kJ/mol; (18)Vapour Pressure: 0.0116 mmHg at 25°C; (19)Tautomer Count: 2; (20)Exact Mass: 118.053098; (21)MonoIsotopic Mass: 118.053098; (22)Topological Polar Surface Area: 28.7; (23)Heavy Atom Count: 9; (24)Complexity: 103.
Preparation of Indazole: First, we must get 3-chloro indazole by diazotization, reduction, cyclization, chlorination of anthranilic acid. Then, refluxing 3-chloroindazole, red phosphorus and hydrogen periodate 24h. Finally, we can get the product by purification.
Uses of Indazole: It is used in organic synthesis. For example: it can react with butyryl chloride and 1-butyryl-1H-indazole. This reaction needs reagent AlCl3, trimethylsilyl cyanide and solvent CH2Cl2 at ambient temperature. The yield is 38%.
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People can use the following data to convert to the molecule structure.
1. SMILES:n2cc1ccccc1n2
2. InChI:InChI=1/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)
3. InChIKey:BAXOFTOLAUCFNW-UHFFFAOYAQ
The following are the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 440mg/kg (440mg/kg) | Journal of Medicinal Chemistry. Vol. 6, Pg. 480, 1963. |