6-CHLORO-[1,2,4]TRIAZOLO[4,3-B]PYRIDAZINE
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![6-CHLORO-[1,2,4]TRIAZOLO[4,3-B]PYRIDAZINE structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220811/2a84c59d470645978d3dc4fde5b72114.png "6-CHLORO-[1,2,4]TRIAZOLO[4,3-B]PYRIDAZINE")
6-CHLORO-[1,2,4]TRIAZOLO[4,3-B]PYRIDAZINE
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CAS No:
28593-24-0
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Formula:
C5H3ClN4
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Chemical Name:
6-CHLORO-[1,2,4]TRIAZOLO[4,3-B]PYRIDAZINE
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Synonyms:
1,2,4-TRIAZOLO[4,3-B]PYRIDAZINE, 6-CHLORO-;AKOS BBS-00002547;6-CHLORO-[1,2,4]TRIAZOLO[4,3-B]PYRIDAZINE;6-Chloro[1,2,4]Triazolo[4,3-b];6-Chloro-S-triazolo[4,3-B]pyridazine;6--1,2,4- three[4,3-B]chlorinepyrazolopyridazine;6-chloro-[1,2,4]triazolo[3,4-f]pyridazine;s-Triazolo[4,3-b]pyridazine, 6-chloro-
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CAS No:
6-CHLORO-[1,2,4]TRIAZOLO[4,3-B]PYRIDAZINE Basic Attributes
154.56
154.004623
228162
DTXSID60310571
2933990090
Safety Information
IRRITANT
43
36/37
Xi
|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|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 3 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
6-CHLORO-[1,2,4]TRIAZOLO[4,3-B]PYRIDAZINE Use and Manufacturing
A mixture of (6-chloro-pyridazin-3-yl)-hydrazine (1.0 g, 7.0 mmol) and cyclohexanone (9-diethoxymethyloxinie (1.5 g, 7.0 mmol) was refluxed in isopropyl (10 ml) for 3 hours, and cooled to room temperature. The produced precipitate was filtered, and recrystalized with dichloromethane to obtain the title compound as a white solid (720 mg, 71percent).Under Ar(g), to a mixture of pyrazin-2-amine (1) (209mg, 2.2mmol), 6- chloro-1 , 2, 4-triazolo[4, 3-b]pyridazine (2) (309mg, 2.0mmol), Cs2C03 (1.30g, 4.0mmol) was added degassed dry 1 , 4-dioxane (13mL). The reaction mixture was then flushed with Ar(g) for 1 min before Pd2(dba)3 (92mg, 0.1 mmol) and Xantphos (127mg, 0.22mmol) were added. The reaction mixture was heated up to 90C for 40h. It was then cooled down to rt. EtOAc (15ml_), H20 (10ml_) and brine (5mL) were added to the reaction mixture. The organic phase was separated and the aqueous phase was extracted with EtOAc (15ml_). The organic layers were combined and Pd-scavenger (MP-TMT, ~400mg, 1.3mmol/g) was added. This was shaken for several hours followed by filtration. The filtrate was concentrated in vacuo, dissolved in DMSO (4ml_) and purified by basic prep LCMS to yield (3) as a solid (2.8mg, 1 %). (0925) LCMS (ES): Found 214.3 [M+Hf.tert-Butyl 2, 8-diazaspiro[4.5]decane-8-carboxylate (0.150 g, 0.624 mmol), 6- chlorotetrazolo[l, 5-P]pyridazine (0.097 g, 0.624 mmol), Huning's base (0.327 mL, 1.87 mmol) and 1, 4-dioxane (2.0 mL) was charged to a microwave tube. The solution was degassed and filled with nitrogen (3X), then sealed and heated in a microwave reactor to 120C for 1 h. The reaction was cooled to room temperature and concentrated in vacuo. The resulting residue was purified by prep TLC (5% MeOH:DCM) to give the title compound. 1HNMR (500 MHz, CDCls), delta 8.02(m, 1H), 7.01(m, 1H), 3.65 (s, 3H), 3.28 (m, 2H), 3.53 (m, 4H), 3.39 (m, 2H), 1.63 (m, 4H), 1.38 (s, 9H); LC-MS (IE, m/z): 360 [M+l]+.
Computed Properties
Molecular Weight:154.56
XLogP3:0.7
Hydrogen Bond Acceptor Count:3
Exact Mass:154.0046238
Monoisotopic Mass:154.0046238
Topological Polar Surface Area:43.1
Heavy Atom Count:10
Complexity:131
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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