6-BROMO-1H-INDAZOL-3-YLAMINE
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6-BROMO-1H-INDAZOL-3-YLAMINE
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CAS No:
404827-77-6
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Formula:
C7H6BrN3
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Chemical Name:
6-BROMO-1H-INDAZOL-3-YLAMINE
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Synonyms:
AURORA KA-4388;6-BROMO-1H-INDAZOL-3-AMINE;6-BROMO-1H-INDAZOL-3-YLAMINE;6-BROMO-1H-INDAZOLE-3-AMINE;6-Bromo-1H-indazol-3-amine 95%;3-Amino-6-bromo-1H-indazole;3-Amino-6-bromo-1H-indazole 95%;3-AMino-6-BroMoindazole
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CAS No:
Characteristics
54.7
1.9
White to off-white Crystalline Powder
1.9±0.1 g/cm3
237-240
431.3°C at 760 mmHg
214.7±23.2 °C
1.800
Safety Information
IRRITANT
22
Xi,Xn
Irritant
P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, P501
H302+H312+H332
|Warning|H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 2 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
6-BROMO-1H-INDAZOL-3-YLAMINE Use and Manufacturing
Under nitrogen protection, 4-bromo-2-fluorobenzonitrile (5 g, 25.13 mmol) was dissolved in 20 mL of n-butanol, Hydrazine hydrate (1.04 mL, 50.26 mmol) was added, Heated to reflux for 4 h. After cooling to room temperature, a large amount of solid was precipitated.The filter cake was washed with suction and petroleum ether, dried to give 4.759 g of a white solid, Yield 85.7percent.4-Bromo-2-fluorobenzonitrile (5.0 g, 25.1 mmol) was dissolvedin absolute ethyl alcohol (20 mL), then followed by the addition ofNH2NH2 (1.0 mL, 50.3 mmol). The reaction mixture was heated toreflux for 4 h, then cooled to rt, filtered, washed with petroleumether and dried to give 3 as white solid (4.8 g, 85.7percent). 1H NMR(400 MHz, DMSO d6) d: 11.52 (brs, 1H), 7.64 (d, J = 8.5 Hz, 1H), 7.37–7.52 (m, 1H), 7.02 (dd, J = 8.5, 1.6 Hz, 1H), 5.47 (brs, 2H).ESI-MS (m/z): [M+H]+ = 213.0 (Calcd: 213.05).400 mg of 4-bromo-2-fluorobenzonitrile was dissolved in 6 ml of n-butanol and 0.46 ml of hydrazine hydrate (85percent, w / w)The mixture was heated to 100 ° C and stirred for 14 hours. After heating, the reaction solution was concentrated to 2 ml, filtered, washed with water and a small amount of ethyl acetateThe cake and filter cake were dried in vacuo to give 336 mg of a pale orange solid in a yield of 79.2percent.2-Fluoro-4-bromo-benzonitrile (26.9 mmol, 5.38 g) and hydrazine hydrate 50percent (107.6 mmol, 6.7 ml) were dissolved in ethanol (90 ml) and heated at 70°C for 5 hours. After cooling to room temperature the title compound was filtered and isolated as a white solid (4.36 g, 76percent).1HNMR(400 MHz, DMSO-d6)ö 11.51 (s, 1H), 7.63 (dd, J= 8.5, 0.5 Hz, 1H), 7.42 (dd, J= 1.6, 0.5 Hz, 1H), 7.02 (dd, J= 8.5, 1.6 Hz, 1H), 5.47 (s, 2H).13C NMR (101 MHz, DMSO-d6)ö 149.4, 142.1, 122.1, 120.3, 119.8, 113.1, 111.8. (ESI+) MS: mlz 233.1 (MNa+).4-Bromo-2-fluorobenzonitrile (5 g, 25.13 mmol) was dissolved in n-butanol (20mL), followed by the addition of NH
Computed Properties
Molecular Weight:212.05
XLogP3:1.9
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:2
Exact Mass:210.97451
Monoisotopic Mass:210.97451
Topological Polar Surface Area:54.7
Heavy Atom Count:11
Complexity:153
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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