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[ CAS No. 106429-57-6 ]

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Chemical Structure| 106429-57-6
Chemical Structure| 106429-57-6
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CAS No. :106429-57-6 MDL No. :MFCD08457979
Formula : C9H8N2O3 Boiling Point : 221.186°C at 760 mmHg
Linear Structure Formula :- InChI Key :N/A
M.W :192.17 g/mol Pubchem ID :10352553
Synonyms :

Safety of [ 106429-57-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 106429-57-6 ]

  • Upstream synthesis route of [ 106429-57-6 ]
  • Downstream synthetic route of [ 106429-57-6 ]

[ 106429-57-6 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 36692-49-6 ]
  • [ 530-62-1 ]
  • [ 106429-57-6 ]
YieldReaction ConditionsOperation in experiment
94% at 0℃; for 16 h; To a solution of 3,4-diamino-benzoic acid methyl ester (5.00 g, 30.1 mmol) and THF (40 ml_), was added carbonyl diimidazole (7.32 g, 45.1 mmol) at 0 0C. The mixture stirred for 16 h, and allowed to warm to 23 0C. A solution of 1 M aq. HCI (50 ml_) was added at 0 0C, followed by water (70 ml_) and the mixture was stirred for 1 h. The resulting precipitate was filtered and dried under reduced pressure for 18 h to yield the titled compound, which was used in the next step without further purification (5.45 g, 94 percent). MS (ESI/CI): mass calcd. for C9H8N2O3, 192.1 ; m/z found, 193.1 [M+H]+. 1H NMR (400 MHz, CDCI3): 11.01 (s, 1 H), 10.84 (s, 1 H), 7.63 (dd, J = 8.2, 1.6 Hz, 1 H), 7.47 (s, 1 H), 7.02 (d, J = 8.2 Hz, 1 H), 3.82 (s, 3H).
Reference: [1] Patent: WO2009/134750, 2009, A1, . Location in patent: Page/Page column 139
[2] Journal of Medicinal Chemistry, 2006, vol. 49, # 12, p. 3719 - 3742
[3] Patent: US2010/249124, 2010, A1, . Location in patent: Page/Page column 62
[4] Cell Chemical Biology, 2018, vol. 25, # 6, p. 677 - 12,690
  • 2
  • [ 57-13-6 ]
  • [ 106429-57-6 ]
YieldReaction ConditionsOperation in experiment
97%
Stage #1: at 150℃; for 7 h;
Stage #2: With hydrogenchloride In water
Methyl 3,4-diaminobenzoate dihydrochloride (20 g, 0.08 mol) was mixed with urea (6.54 g, 0.11 mol). Reaction mixture was heated at 150° C. for 7 hours. After cooling powder was suspended in water (400 ml) and pH of the last one was adjusted to 0.45 with hydrochloric acid. Precipitate was filtered and rinsed with water and hydrochloric acid (pH=1.5). Obtained filter cake was dried at 100° C. Yield 15.7 g (97percent).
Reference: [1] Patent: US2010/279122, 2010, A1, . Location in patent: Page/Page column 16
  • 3
  • [ 459218-01-0 ]
  • [ 106429-57-6 ]
Reference: [1] Patent: WO2005/60967, 2005, A1, . Location in patent: Page/Page column 16
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