Indazole

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%.

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.