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[ CAS No. 31170-78-2 ]

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2D
Chemical Structure| 31170-78-2
Chemical Structure| 31170-78-2
Structure of 31170-78-2 *Storage: {[proInfo.prStorage]}

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Product Details of [ 31170-78-2 ]

CAS No. :31170-78-2MDL No. :MFCD07778341
Formula : C8H7NO Boiling Point : 267.4°C at 760 mmHg
Linear Structure Formula :-InChI Key :N/A
M.W :133.15Pubchem ID :11040745
Synonyms :

Computed Properties of [ 31170-78-2 ]

TPSA : 30 H-Bond Acceptor Count : 2
XLogP3 : 0.9 H-Bond Donor Count : 0
SP3 : 0.25 Rotatable Bond Count : 0

Safety of [ 31170-78-2 ]

Signal Word:WarningClass:N/A
Precautionary Statements:P261-P280-P305+P351+P338UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 31170-78-2 ]

  • Upstream synthesis route of [ 31170-78-2 ]
  • Downstream synthetic route of [ 31170-78-2 ]

[ 31170-78-2 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 74701-35-2 ]
  • [ 31170-78-2 ]
YieldReaction ConditionsOperation in experiment
76%
Stage #1: With oxygen; ozone In methanol; dichloromethane1.5 amperes
Stage #2: With thiourea In methanol; dichloromethane
5,6-Dihydro-[1]pyrindin-7-one32: A solution of 5-benzylidene-6,7-dihydro-5H-[1]pyindine (12.18 g, 58.8 mmol) in 200 mL of MeOH: CH2Cl2 (1:1) was subjected to ozonolysis at 7 psi and 1.5 amperes. The resulting mixture was quenched with thiourea, filtered and concentrated. Purification by column chromatography using hex:EtOAc (4:1) as eluant afforded 5.96 g (76percent) of the title compound. Spectroscopic data: 1H NMR (300 MHz, CDCl3) δ 2.75-2.82 (m, 2H), 3.15-3.22 (m, 2H), 7.47 (q, J=4.40, 3.52 Hz, 1H), 7.91 (d, J=8.79 Hz, 1H), 8.79 (d, J=5.28 Hz, 1H).
Reference: [1] Patent: US2008/255239, 2008, A1, . Location in patent: Page/Page column 32
[2] Journal of Organic Chemistry, 1984, vol. 49, # 12, p. 2208 - 2212
[3] Journal of Medicinal Chemistry, 2008, vol. 51, # 3, p. 392 - 395
  • 2
  • [ 74701-35-2 ]
  • [ 31170-78-2 ]
Reference: [1] Chemische Berichte, 1991, vol. 124, # 3, p. 571 - 576
[2] Patent: EP1388342, 2004, A1, . Location in patent: Page/Page column 21
  • 3
  • [ 41598-71-4 ]
  • [ 31170-78-2 ]
Reference: [1] Tetrahedron Letters, 2010, vol. 51, # 50, p. 6526 - 6530
[2] Synlett, 2013, vol. 24, # 7, p. 837 - 838
  • 4
  • [ 533-37-9 ]
  • [ 31170-78-2 ]
Reference: [1] Journal of Organic Chemistry, 1984, vol. 49, # 12, p. 2208 - 2212
[2] Chemische Berichte, 1991, vol. 124, # 3, p. 571 - 576
[3] Synlett, 2013, vol. 24, # 7, p. 837 - 838
  • 5
  • [ 90685-58-8 ]
  • [ 31170-78-2 ]
Reference: [1] Synlett, 2013, vol. 24, # 7, p. 837 - 838
  • 6
  • [ 90685-59-9 ]
  • [ 31170-78-2 ]
Reference: [1] Synlett, 2013, vol. 24, # 7, p. 837 - 838
  • 7
  • [ 31170-78-2 ]
  • [ 593-56-6 ]
  • [ 1071727-78-0 ]
YieldReaction ConditionsOperation in experiment
68% With triethylamine In methanolHeating / reflux 5,6-Dihydro-[1]pyrindin-7-one O-methyl-oxime: Methoxylamine hydrochloride (6.20 g, 74.23 mmol) was added to a solution of 5,6-dihydro-[1]pyrindin-7-one (4.96 g, 37.25 mmol) in MeOH and triethylamine (10.4 mL, 74.62 mmol) was added. After refluxing overnight, the reaction mixture was cooled to room temperature and extracted with EtOAc (3.x.200 mL). The combined organic extracts were washed with H2O (3.x.200 mL), brine (1.x.200 mL), dried over MgSO4 and concentrated. Purification by column chromatography using hex: Et2O (4:1) as the eluant afforded 4.10 g (68percent yield) of the title oxime.31 g (96.5percent yield) of the title compound. Spectroscopic data: 1H NMR (300 MHz, CDCl3) δ 2.90-2.96 (m, 2H), 2.99-3.07 (m, 2H), 4.08 (s, 3H), 7.21 (q, J=4.69, 2.93 Hz, 1H), 7.63 (d, J=7.92 Hz, 1H), 8.55 (d, J=4.69 Hz, 1H).
Reference: [1] Patent: US2008/255239, 2008, A1, . Location in patent: Page/Page column 32
[2] Journal of Medicinal Chemistry, 2008, vol. 51, # 3, p. 392 - 395
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