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3-Iodo-6-nitroindazole

3-Iodo-6-nitroindazole structure

CAS No:
70315-70-7
Formula:
C7H4IN3O2
Chemical Name:
3-Iodo-6-nitroindazole
Synonyms:
3-IODO-6-NITROINDAZOLE;3-iodo-6-nitro-2h-indazole;3-IODO-6-NITRO (1H)INDAZOLE;1H-Indazole, 3-iodo-6-nitro-;3-Iodo-6-nitro-1H-indazole ,97%
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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Description

Yellow solid

3-Iodo-6-nitroindazole Basic Attributes

Molecular Weight：

289.03

Exact Mass：

288.934814

DSSTox ID：

DTXSID30499680

HScode：

2933990090

Characteristics

PSA：

74.5

XLogP3：

2.1

Density：

2.2±0.1 g/cm3

Melting Point：

259-261 °C

Boiling Point：

458°C at 760 mmHg

Flash Point：

230.8±23.2 °C

Refractive Index：

1.818

Safety Information

wgk germany：

safety instructions：

53-22-36/37/39-45

Marks：

GHS Classification：

|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P264, P270, P301+P312, P330, and P501|Aggregated GHS information provided by 40 companies from 3 notifications to the ECHA C&L Inventory.

3-Iodo-6-nitroindazole Use and Manufacturing

Preparation of N-(5-(hydroxycarbamoyl)pentyl)-2-(3-((E)-2- (pyridin-2-yl)vinyl)-lH-indazol-6-ylthio)benzamide (Compound 15) Step Ia. 3-Iodo-6-nitro-lH-indazole (Compound 102) To a solution of 6-nitroindazole (23 g, 141 mmol) in DMF (100 mL) was added potassium carbonate (39 g, 282 mmol) while maintain reaction temperature to be <30 6-Nitroindazole (45.08 Kg) is dissolved in DMF (228 Kg) and powdered potassium carbonate (77 Kg) is added while the solution temperate is maintained at <= 3OPreparation of 3-iodo-6-nitroindazole; 6-Nitroindazole (45.08 Kg) is dissolved in N, N-dimethyl formamide (228 Kg) and powdered potassium carbonate (77 Kg) is added while the solution temperate is maintained at <= 3OA solution of (39-1) (5 g, 30.6 mmol) was treated with a solution of iodine (6.71 g, 52.9 mmol) in DMF (10 mL) and the mixture was stirred in the presence of Potassium carbonate (8.45 g, 61.2 mmol) at room temperature for 2 hours. After consumption of starting material 39-1, as evident from TLC, an aqueous solution of sodium thiosulfate and water (250 mL) was added. The resulting solution was stirred for 15 min, during which time a precipitate formed. The precipitate was filtered, washed with water and dried in vacuo to afford (39-2) (7.00 g, 24.2 mmol, 79 percent) as a light yellow solid. LCMS: ES- 287.7.The 6-nitro-indazole 8 (0.500g, 3.07mmol), was dissolved in DMF (30mL) was added iodine (1.55 g), potassium hydroxide (0.640 g), stirred at room temperature for 1h, followed by the addition of 10percent sodium bisulfite solution (100 mL) to the system, and extracted twice with diethyl ether (80mL), the organic phase was washed with water, saturated brine, the organic phase was separated, dried over anhydrous sodium sulfate, filtered, and the solvent was spin-dried to give a yellow solid 0.675g, 76.2percent yield, To a solution of 6-nitro-1 /-/-indazole (5 g) and potassium carbonate (8.47 g) in DMF (60 mL) was added a solution of iodine (13.46 g) in DMF (60 mL) dropwise over 15 min, and the reaction mixture was stirred at RT for 3 hr. The reaction mixture was quenched by the addition of saturated sodium thiosulfate (aq) (120 mL) and then diluted with water (150 mL). The resulting solid was collected by filtration and dried under vacuum to afford the titled compound (6.2 g). LCMS m/z 288.14 (M-H)

Computed Properties

Molecular Weight:289.03
XLogP3:2.1
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Exact Mass:288.93482
Monoisotopic Mass:288.93482
Topological Polar Surface Area:74.5
Heavy Atom Count:13
Complexity:220
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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