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[ CAS No. 174566-15-5 ]

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2D
Chemical Structure| 174566-15-5
Chemical Structure| 174566-15-5
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Product Details of [ 174566-15-5 ]

CAS No. :174566-15-5MDL No. :MFCD09954885
Formula : C8H3Cl2FN2 Boiling Point : 201.7°C at 760 mmHg
Linear Structure Formula :-InChI Key :N/A
M.W :217.03Pubchem ID :21473990
Synonyms :

Computed Properties of [ 174566-15-5 ]

TPSA : 25.8 H-Bond Acceptor Count : 3
XLogP3 : 3.6 H-Bond Donor Count : 0
SP3 : 0.00 Rotatable Bond Count : 0

Safety of [ 174566-15-5 ]

Signal Word:WarningClass:N/A
Precautionary Statements:P261-P305+P351+P338UN#:N/A
Hazard Statements:H302-H315-H319-H335Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 174566-15-5 ]

  • Upstream synthesis route of [ 174566-15-5 ]
  • Downstream synthetic route of [ 174566-15-5 ]

[ 174566-15-5 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 76088-98-7 ]
  • [ 174566-15-5 ]
YieldReaction ConditionsOperation in experiment
78% for 72 h; Heating / reflux A suspensionof 7-fluoro-2, 4-dioxo(1H, 3X) quinazoline (Method 98,1. 8 g, 10 mmol) inPOC13 (30 ml) was heated under reflux for 72 hours. The brown coloured solution was concentrated to dryness under vacuum. The residue was treated with ice water (50 ml) and filtered. The residue was washed with ice-cold water (10 ml) and dried to give the desired product(1. 7 g, 78percent). 1H NMR(CDC13)5 7.92(m,1 H), 7.95 (d, J = 2.9 Hz, 1 H), 8.42(m,1 H). MS: m/z 219 (M+3), 217(M+1).
3.82 g for 72 h; Reflux <Step 2> 2,4,-dichloro-7-fluoroquinazoline
A mixture of 7-fluoroquinazoline-2,4(1H, 3H)-dione (5.26 g, 29.2 mmol) prepared in Step 1 and phosphorus oxychloride (85 ml) was stirred at reflux for 3 days.
After cooling the reaction mixture to room temperature, the same was added into ice water.
The resulting solid was filtered and dried in vacuo to give the titled compound (3.82 g) as a yellow solid.
1H NMR (400 MHz, CDCl3) δ 8.32 (m, 1H), 7.63 (d, 1H), 7.49 (t, 1H).
Reference: [1] Patent: WO2005/49033, 2005, A1, . Location in patent: Page/Page column 113
[2] Patent: US5688803, 1997, A,
[3] Journal of Medicinal Chemistry, 2011, vol. 54, # 17, p. 6028 - 6039
[4] Patent: US2016/90374, 2016, A1, . Location in patent: Paragraph 0188; 0189
[5] Chemical and Pharmaceutical Bulletin, 2014, vol. 62, # 8, p. 824 - 829
  • 2
  • [ 76088-98-7 ]
  • [ 174566-15-5 ]
Reference: [1] Patent: EP2003131, 2008, A1, . Location in patent: Page/Page column 57
  • 3
  • [ 32315-10-9 ]
  • [ 80517-22-2 ]
  • [ 174566-15-5 ]
Reference: [1] Heterocycles, 2012, vol. 85, # 6, p. 1417 - 1426
  • 4
  • [ 446-32-2 ]
  • [ 174566-15-5 ]
Reference: [1] Patent: US2016/90374, 2016, A1,
[2] Chemical and Pharmaceutical Bulletin, 2014, vol. 62, # 8, p. 824 - 829
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