2-Chloro-5-nitro-N-4-pyridinylbenzamide
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2-Chloro-5-nitro-N-4-pyridinylbenzamide
structure -
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CAS No:
313516-66-4
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Formula:
C12H8ClN3O3
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Chemical Name:
2-Chloro-5-nitro-N-4-pyridinylbenzamide
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Synonyms:
Benzamide,2-chloro-5-nitro-N-4-pyridinyl-;2-Chloro-5-nitro-N-4-pyridinylbenzamide;T 0070907
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CAS No:
Description
T0070907 is a potent PPARγ antagonist with a Ki of 1 nM.
2-chloro-5-nitro-N-pyridin-4-ylbenzamide is a carbonyl compound and an organohalogen compound.
Characteristics
87.8
2.3
white
1.5±0.1 g/cm3
381.7°C at 760 mmHg
184.6±26.5 °C
1.684
soluble in DMSO at 10mg/ml. Insoluble in water.
Store at RT
Safety Information
NONH for all modes of transport
2
22-36
26
Xn
P305 + P351 + P338
H302-H319
|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P264, P270, P280, P301+P312, P305+P351+P338, P330, P337+P313, and P501|Aggregated GHS information provided by 38 companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
2-Chloro-5-nitro-N-4-pyridinylbenzamide Use and Manufacturing
To a solution of 2-chloro-5-nitrobenzoic acid (0.500 g, 2.48 mmol) in dichloromethane (8.3 mL) was added oxalyl chloride (0.239 mL, 2.73 mmol) slowly, followed by /V, N-dimethylformamide ( 1 drop). The reaction was stirred at room temperature for 2 hours. To the solution was added triethylamine (0.691 mL, 4.96 mmol) followed by pyridin-4-amine (0.467 g, 4.96 mmol) in dichloromethane ( 1 mL). The reaction was allowed to stir at room temperature for 16 hours. Purification by flash column chromatography using 0-100percent ethyl acetate/hexanes as eluent provided the title compound as a tan solid (0.401 g, 58percent) : ' H NMR (400 MHz, DMSO-de) δ 11.10 (s, 1H), 8.64 - 8.45 (m, 3H), 8.37 (dd, J = 8.9, 2.8 Hz, 1 H), 7.92 (d, J = 8.8 Hz, 1H), 7.73 - 7.61 (m, 2H) ; 13C NMR ( 101 MHz, DMSO-de) δ 163.67, 150.56, 146.14, 145.04, 136.95, 131.40, 126.06, 124.00, 113.68 ; ESIMS m/z 278 ( [M + H ]+ ).
A cell-permeable chloro-nitro-benzamido compound that acts as a potent, specific, irreversible, and high-affinity antagonist of PPAR with a Ki of 1 nM. Displays >800-fold greater selectivity for PPAR over PPARa and PPARd (Ki = 0.85and 1.8 ,
Computed Properties
Molecular Weight:277.66
XLogP3:2.3
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:2
Exact Mass:277.0254188
Monoisotopic Mass:277.0254188
Topological Polar Surface Area:87.8
Heavy Atom Count:19
Complexity:342
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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2-Chloro-5-nitro-N-4-pyridinylbenzamide
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