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[ CAS No. 20781-20-8 ] {[proInfo.proName]}

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Chemical Structure| 20781-20-8
Chemical Structure| 20781-20-8
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Product Details of [ 20781-20-8 ]

CAS No. :20781-20-8 MDL No. :MFCD00052393
Formula : C9H13NO2 Boiling Point : -
Linear Structure Formula :NH2C7H7(OCH2)2 InChI Key :QOWBXWFYRXSBAS-UHFFFAOYSA-N
M.W : 167.21 Pubchem ID :597250
Synonyms :

Calculated chemistry of [ 20781-20-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.1
TPSA : 44.48 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.0
Log Po/w (XLOGP3) : 1.25
Log Po/w (WLOGP) : 1.01
Log Po/w (MLOGP) : 0.92
Log Po/w (SILICOS-IT) : 1.44
Consensus Log Po/w : 1.32

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.84
Solubility : 2.44 mg/ml ; 0.0146 mol/l
Class : Very soluble
Log S (Ali) : -1.78
Solubility : 2.76 mg/ml ; 0.0165 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.69
Solubility : 0.341 mg/ml ; 0.00204 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.28

Safety of [ 20781-20-8 ]

Signal Word:Danger Class:8
Precautionary Statements:P501-P264-P280-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P405 UN#:2735
Hazard Statements:H314 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 20781-20-8 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 20781-20-8 ]

[ 20781-20-8 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 5926-51-2 ]
  • [ 20781-20-8 ]
  • [ 541-59-3 ]
YieldReaction ConditionsOperation in experiment
In acetic acid; Scheme C-6 illustrates the synthesis of the maleimide pyrazole scaffold C-63 wherein R4 is hydrogen. The synthesis starts with the condensation reaction of <strong>[5926-51-2]bromomaleic anhydride</strong> B77 with 2,4-dimethoxybenzylamine in acetic acid and acetic anhydride, giving rise to intermediate B78.
In acetic acid; Scheme C-6 illustrates the synthesis of the maleimide pyrazole scaffold C-63 wherein R4 is hydrogen. The synthesis starts with the condensation reaction of <strong>[5926-51-2]bromomaleic anhydride</strong> B77 with 2,4-dimethoxybenzylamine in acetic acid and acetic anhydride, giving rise to intermediate B78.
  • 2
  • [ 20781-20-8 ]
  • [ 1885-81-0 ]
  • [ 10165-86-3 ]
  • [ 501-52-0 ]
  • [ 947756-65-2 ]
YieldReaction ConditionsOperation in experiment
In trifluoroethanol; at 20℃; for 4h; Step A: Methyl 6-{2-[(4-chlorophenyl)amino]-1-[(2,4-dimethoxybenzyl)(3-phenylpropanoyl)-amino]-2-oxoethyl}nicotinate Dihydrocinnamic acid (46 mg, 0.30 mmol), 4-chlorophenylisocyanide (42 mg, 0.30 mmol) and 2,4-dimethoxybenzylamine (61 mg, 0.36 mmol) were added to a solution of methyl 6-formylnicotinate (see Langlois, Y. et al, Tetrahedron. 1975, 31, 419-22) (50 mg, 0.30 mmol) in 400 muL of TFE. The solution was allowed to stir for 4 h at room temperature and then purified by flash chromatography (12-100percent ethyl acetate in hexanes to give the desired product. MS cal'd 602 (MH+), exp 602 (MH+).
  • 3
  • [ 20781-20-8 ]
  • 2-(((tert-butyldimethylsilyl)oxy)methyl)-3-tosyl-7,8,9,10-tetrahydrocyclohepta[e]indol-6(3H)-one [ No CAS ]
  • [ 1186-73-8 ]
  • methyl 2-(((tert-butyldimethylsilyl)oxy)methyl)-10-(2,4-dimethoxybenzyl)-7-hydroxy-9-oxo-1-tosyl-1,4,5,6,9,10-hexahydropyrido[2’,3’:3,4]cyclohepta[1,2-e]indole-8-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
52% To a solution of 2-(((tert-butyldimethylsilyl)oxy)methyl)-3-tosyl-7,8,9,10- tetrahydrocyclohepta[e]indol-6(3H)-one (650 mg, 1.3 mmol) in CH2C12 (6 mL) was added 2- ,4-dimethoxybenzylamine (0.22 mL, 1.43 mmol) and triethylamine (0.54 mL, 3.9 mmol). The mixture was cooled to 0 C. To the mixture was added a TiCl4 solution (1 M CH2C12, 0.85 mL, 0.85 mmol) dropwise via syringe over 5 min. The mixture was allowed to warm to room temperature and was stirred overnight. The excess reagent was quenched with aqueous saturated NaHC03 (3 mL). The organic phase was separated with vigorous shaking using a PTFE phase separator, dried over Na2S04, filtered, and concentrated. The residue was combined with <strong>[1186-73-8]trimethyl methanetricarboxylate</strong> (342 mg, 1.8 mmol) in Ph20 (2.6 mL). The mixture was placed in a pre-heated aluminum block at 230 C and stirred for 15 minutes. The reaction vessel was removed from the heating block and allowed to cool to room temperature. The crude reaction mixture was loaded directly onto a silica gel column, eluting with 0-60% EtOAc in hexanes to yield a yellow powder (0.52 g, 52%). LC-MS: 773.4 [M+H]+, RT 1.97 min. 1H NMR (500 MHz, acetone- 6) delta ppm 0.18 (s, 6H), 0.98 (s, 9H), 1.34 (m, 1H), 1.92 (m, 1H), 2.01 (m, 1H), 2.26 (m, 1H), 2.39 (s, 3H), 2.90 (m, 2H), 3.38 (s, 3H), 3.68 (s, 3H), 3.90 (s, 3H), 4.96 (d, J=15.6 Hz, 2H), 5.17 (m, 2H), 6.16 (d, J=8.3 Hz, 1H), 6.30 (d, J=2.3 Hz, 1H), 6.61 (d, J=8.3 Hz, 1H), 6.91 (s, 1H), 7.25 (d, J=8.6 Hz, 1H), 7.43 (d, J=7.8 Hz, 2H), 7.94-8.00 (m, 3H), 13.79 (br. s, 1H).
  • 4
  • [ 20781-20-8 ]
  • 3-tosyl-7,8,9,10-tetrahydrocyclohepta[e]indol-6(3H)-one [ No CAS ]
  • [ 1186-73-8 ]
  • methyl 10-(2,4-dimethoxybenzyl)-7-hydroxy-9-oxo-1-tosyl-1,4,5,6,9,10-hexahydropyrido[2’,3‘:3,4]cyclohepta[1,2-e]indole-8-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
49% To a solution of 3-tosyl-7,8,9,10-tetrahydrocyclohepta[e]indol-6(3H)-one (670 mg, 1.9 mmol) in CH2C12 (10 mL) was added 2-,4-dimethoxybenzylamine (0.32 mL, 2.1 mmol) and triethylamine (0.79 mL, 5.7 mmol). The mixture was cooled to 0 C. To the mixture was added a TiCl4 solution (1 M CH2C12, 1.24 mL, 1.24 mmol) dropwise via syringe over 5 min. The mixture was allowed to warm to room temperature and was stirred overnight. The excess reagent was quenched with aqueous saturated NaHC03 (5 mL). The organic phase was separated with vigorous shaking using a PTFE phase separator, dried over Na2S04, filtered, and concentrated. The residue was combined with <strong>[1186-73-8]trimethyl methanetricarboxylate</strong> (650 mg, 3.4 mmol) in Ph20 (3.8 mL). The mixture was placed in a pre-heated aluminum block at 220 C and stirred for 15 min. The reaction vessel was removed from the heating block and allowed to cool to room temperature. The crude reaction mixture was loaded directly onto a silica gel column, eluting with 0-100% EtOAc in hexanes to yield a yellow powder (0.58 g, 49%). LC-MS: 629.1 [M+H]+, RT 1.47 min. 1H NMR (500 MHz, acetone- 6) delta ppm 1.33 (m, 1H), 1.87-2.03 (m, 2H), 2.25 (m, 1H), 2.39 (s, 3H), 2.92 (m, 2H), 3.32 (s, 3H), 3.67 (s, 3H), 3.90 (s, 3H), 4.95 (d, J=15.6 Hz, 1H), 5.28 (d, J=15.2 Hz, 1H), 6.15 (m, 1H), 6.27 (m, 1H), 6.62 (d, J=8.2 Hz, 1H), 6.96 (m, 1H), 7.29 (d, J=8.2 Hz, 1H), 7.46 (m, 2H), 7.81 (d, J=8.6 Hz, 1H), 7.91 (d, J=3.8 Hz, 1H), 7.98 (m, 2H), 13.77 (br. s, 1H).
  • 5
  • [ 129790-37-0 ]
  • [ 20781-20-8 ]
  • [ 1186-73-8 ]
  • methyl 9-bromo-1-(2,4-dimethoxybenzyl)-4-hydroxy-2-oxo-1,2,5,6-tetrahydrobenzo[2,3]thiepino[4,5-b]pyridine-3-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
64% Step 1: Methyl 9-bromo-l-(2,4-dimethoxybenzyl)-4-hydroxy-2-oxo-l,2,5,6-tetrahydrobenzo[2,3]thiepino[4,5-b]pyridine-3-carboxylate To a stirring solution of 8-bromo-3,4-dihydrobenzo[b]thiepin-5(2H)-one (Intermediate 9, Step 2, 36.2 g, 141 mmol), (2,4-dimethoxyphenyl)methanamine (25.9 g, 23.3 mL, 155 mmol), triethylamine (42.7 g, 58.7 mL, 423 mmol) in CH2C12(300 mL) at 0 C was added T1CI4(1M CH2C12, 71 mL, 71 mmol) dropwise. After the addition, the mixture was brought to room temperature and stirred overnight. The reaction was quenched with satd. NaHC03solution (3 mL) and the mixture was diluted with CH2C12(120 mL). The CH2C12layer was separated using a phase separator cartridge and the aqueous layer was extracted with CH2C12(2 x 30 mL). The combined organic phases were evaporated to dryness followed by the addition of <strong>[1186-73-8]trimethyl methanetricarboxylate</strong> (53.6 g, 282 mmol) and diphenyl ether (280 mL). The mixture was stirred at 230 C for 15 min., then cooled and chromato graphed (ethyl acetate in hexanes, 0-100 % gradient) to obtain the title compoundas a light brown solid (47.6 g, 64%). LC-MS: 532.0, 534.0 [M+H]+, RT 1.59 min.
  • 6
  • [ 20781-20-8 ]
  • 9-tosyl-3,4-dihydro-2H-thiepino[3,2-f]indol-5(9H)-one [ No CAS ]
  • [ 1186-73-8 ]
  • methyl 1-(2,4-dimethoxybenzyl)-4-hydroxy-2-oxo-9-tosyl-2,5,6,9-tetrahydro-1H-pyrido[2',3':4,5]thiepino[3,2-f]indole-3-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
62% Step 1: Methyl l-(2,4-dimethoxybenzyl)-4-hydroxy-2-oxo-9-tosyl-2,5,6,9-tetrahydro- 1H-pyrido[2',3':4,5]thiepino[3,2-f]indole-3-carboxylate o a stirring solution of Intermediate 9 (1.02 g, 2.75 mmol), (2,4-dimethoxyphenyl)methanamine (0.51 g, 0.45 mL, 3.03 mmol), triethylamine (0.83 g, 1.14 mL, 8.25 mmol) in CH2C12(6.0 mL) at 0 C was added a solution of TiCl4(1M in CH2C12,1.4 mL, 1.4 mmol) dropwise. After the addition, the mixture was brought to roomtemperature and stirred overnight. The reaction was quenched with satd. NaHC03solution (3 mL) and the mixture was diluted with CH2C12(12 mL). The CH2C12layer was separated and the aqueous layer was extracted with CH2C12(2 x 3 mL). The combined organics were evaporated to dryness followed by the addition of <strong>[1186-73-8]trimethyl methanetricarboxylate</strong> (1.05 g,5.5 mmol) and diphenyl ether (5.0 mL). The mixture was stirred at 230 C for 10 min, then cooled to room temperature and loaded directly onto a silica gel column. The product was chromato graphed (ethyl acetate in CH2C120-50 %) to furnish the title compound as a light brown solid (1.10 g, 62%). LC-MS: 647.2 [M+H]+, RT 1.57 min.
  • 7
  • [ 20781-20-8 ]
  • [ 7579-20-6 ]
  • C15H17N3O3 [ No CAS ]
  • 8
  • [ 20781-20-8 ]
  • [ 70049-46-6 ]
  • 2-chloro-N-(2,4-dimethoxybenzyl)-6-methoxyquinolin-4-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
With triethylamine; In dimethyl sulfoxide; at 90℃; for 48h; To a mixture of 2,4- dichloro-<strong>[70049-46-6]6-methoxyquinoline</strong> (6.0 g, 26.3 mmol) and (2,4-dimethoxyphenyl)methanamine (6.60 g, 39.5 mmol) in DMSO (80 ml) was added Et3N (11.00 ml, 79 mmol). The reaction mixture was stirred at 90 °C for 48 h. Then the reaction was cooled to 20 °C, and dilutedwith EtOAc (100 mL) and water (100 mL). The aqueous layer was extracted with EtOAc (3 x 100 mL). The combined organic layers were dried over Na2504, filtered and concentrated in vacuo. The resulting residue was purified by column chromatography (5i02, PE:EtOAc =10:1 to 1:1) to give the title compound.
  • 9
  • [ 50-00-0 ]
  • [ 1198-14-7 ]
  • [ 20781-20-8 ]
  • 5-bromo-7-(((2,4-dimethoxybenzyl)amino)methyl)quinolin-8-ol [ No CAS ]
YieldReaction ConditionsOperation in experiment
28% The solution of 2,4-dimethoxybenzylamine (248 mu, 0.276 g, 1.65 mmol) in ethanol (4 mL) was added 37percent formaldehyde (62 mu, 0.049 g, 1.65 mmol). The mixture was stirred for 1 hour. Then the solution of <strong>[1198-14-7]5-bromoquinolin-8-ol</strong> (0.336 g, 1.5 mmol) in ethanol (5 mL) was added to the reaction mixture. After that the mixture was refluxed at 50°C for 56 hours. The reaction mixture was allowed to cool down and the obtained precipitate was filtered off, washed with ethanol and crystallized from ethanol to give the titled compound (0.170 g, 28percent) as yellow crystals. Mp. 146-148 °C. 1 H NMR (300 MHz, CDCI3): delta 3.80-3.82 (d, 8H), 4.07(s, 2H), 6.44 (d, 2H), 7.08 (d, 1 H), 7.46-7.51 (m, 1 H), 7.62 (s, 1 H), 8.46 (d, 1 H), 8.89 (s, 1 H). 13C NMR (75 MHz, CDCI3): delta 47.7, 49.5, 55.2, 55.3, 98.6, 103.7, 109.1 , 118.8, 120.6, 122.1 , 127.0, 130.9, 131.0, 135.2, 140.0, 149.0, 153.1 , 158.7, 160.5. LCMS RT= 4.12 min. ESI+ m/z: 403.5 [M+H+].
  • 10
  • [ 13726-16-4 ]
  • [ 20781-20-8 ]
  • C17H18ClNO3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
In toluene; at 20 - 25℃; for 24h;Inert atmosphere; 5) 3-(tert-butyl)-N-(4-chloro-3-methoxybenzyl)-1-methyl-1H-pyrazole-5-carboxamide To a solution of aldehyde (200 mg, 1.17 mmol, 1.0 eq) in toluene (20 mL) was added 2,4-dimethoxybenzyl amine (215 mg, 1.29 mmol, 1.1 eq) and the reaction mixture was stirred at room temperature for 24 h. Toluene was removed to give a residue, which was taken in MeOH (30 mL) and then NaBH4 (87 mg, 2.34 mmol, 2.0 eq) was added slowly. The reaction mixture was stirred at room temperature for 6 h. Solvent was removed and the residue was extracted in Ethyl acetate and stirred with saturated aq NaHCO3 for 1 h. The organic layer was collected, dried and solvent was removed to give the crude amine, which was used in the next step without further purification. To a solution of the crude amine (1.17 mmol, 1.0 eq) in DMF (10 mL) was added the acid (234 mg, 1.29 mmol, 1.1 eq), DIEA (755 mg, 5.85 mmol, 5 eq) and HBTU (532 mg, 1.40 mmol, 1.2 eq) and the reaction mixture was stirred at rt for 12 h. The reaction mixture was then diluted with ethyl acetate (200 mL) and washed with 10percent aqHCl (1*50 mL), sat NaHCO3 (1*50 mL) and water (4*50 mL). Organic layer was collected, dried (MgSO4) and evaporated to give a crude product, which was purified by column chromatography (EtOAc/Hexane 25percent to 75percent)) to give the amide, which was directly used in the next step. The amide was treated with 95percent TFA:H2O for 12 h. TFA was removed and azeotroped with toluene to give a residue, which was purified by column chromatography (EtOAc/Hexane 10percent to 50percent) to give the desired product in 37percent (147 mg, >95percent purity). Mass Spectrum (LCMS, ESI Pos.) Calcd. For C17H23ClN3O2: 336.0 (M+H), Found 336.0.
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