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[ CAS No. 365564-07-4 ] {[proInfo.proName]}

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Chemical Structure| 365564-07-4
Chemical Structure| 365564-07-4
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Product Details of [ 365564-07-4 ]

CAS No. :365564-07-4 MDL No. :MFCD05865191
Formula : C14H21BO4 Boiling Point : No data available
Linear Structure Formula :(CH3O)2C6H3B(OC(CH3)2C(CH3)2O) InChI Key :CZYHRTIJLUONKY-UHFFFAOYSA-N
M.W : 264.13 Pubchem ID :16217660
Synonyms :

Calculated chemistry of [ 365564-07-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.57
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 75.9
TPSA : 36.92 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.85
Log Po/w (WLOGP) : 2.0
Log Po/w (MLOGP) : 1.08
Log Po/w (SILICOS-IT) : 1.9
Consensus Log Po/w : 1.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.31
Solubility : 0.13 mg/ml ; 0.000491 mol/l
Class : Soluble
Log S (Ali) : -3.28
Solubility : 0.137 mg/ml ; 0.00052 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.25
Solubility : 0.0147 mg/ml ; 0.0000557 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.13

Safety of [ 365564-07-4 ]

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

Application In Synthesis of [ 365564-07-4 ]

* 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 [ 365564-07-4 ]

[ 365564-07-4 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 73183-34-3 ]
  • [ 151-10-0 ]
  • [ 365564-07-4 ]
YieldReaction ConditionsOperation in experiment
99% With (1,5-cyclooctadiene)(methoxy)iridium(I) dimer; 1,1'-di(pyridin-2-yl)-1,1',3,3'-tetrahydro-2,2'-bibenzo[d][1,3,2]diazaborole; at 100℃; for 16h;Inert atmosphere; The Examples milligrams Preparation of 3,5-dimethoxybenzene boronic acid pinacol ester, specifically including the steps of: nitrogenEnvironment, the reaction flask was added 1,3-dimethoxybenzene (69.1mg, 0.5mmol),CoupletBoronic acid pinacol ester(126.9mg, 0.5mmol, of formula (5)),Methoxy-1,5-cyclooctadiene iridium dimer(3.4mg, 0.005mmol, 1%, formula (6)),Borane pyridine ligands ago(4.0mg, 0.01mmol, 2%, of Formula (1))And cyclopentyl methyl ether(1mL, 1,3-dimethoxybenzene reaction concentration is 0.5mol / L),The reaction at 100 16h; the reaction was completed by rotary evaporation (20 ~ 40 ) removing the solvent (cyclopentyl methyl ether), was purified by columnChromatography (using 200-300 mesh size silica gel, substance to be purified by silica gel ratio of 50 to 100: 1, eluent stoneOleyl ether and ethyl acetate, the volume ratio 20 ~ 50: 1) to afford the product to give a colorless 3,5-dimethoxybenzene boronic acid pinacol ester solid(125mg, 99%),
90% With bis(1,5-cyclooctadiene)diiridium(I) dichloride; 1-(4,4'-di-tert-butyl-[2,2'-bipyridin]-6-yl)-2-(dimethyl(phenyl)silyl)-2,3-dihydro-1H-benzo[d][1,3,2]diazaborole; at 100℃; for 3h;Schlenk technique; Inert atmosphere; Sealed tube; General procedure: B2pin2, [IrCl(COD)]2 (1.0 mol%), preligand 1 (2.0 mol%), and (hetero)arene (0.2 mmol, ifsolid) were placed in a dried Schlenk flask (15 mL in volume) equipped with a stirring bar. Afterevacuating and refilling the flask with dry nitrogen three times, (hetero)arene (0.2 mmol, if liquid)and methoxycyclopentane (CAPE, 0.5 mL) were added with syringes under a stream of nitrogen.The resulting mixture was stirred at the corresponding temperature for the assigned time. After cooling to room temperature, the reaction mixture was concentrated and then purified by columnchromatography on silica gel to give the target product (The spectra data for the borylated compoundscan be seen in the Supplementary Material).
68.4% With (1,5-cyclooctadiene)(methoxy)iridium(I) dimer; 4,4'-di-tert-butyl-2,2'-bipyridine; In cyclohexane; at 20℃;Inert atmosphere; 1523.6 mg (6 mmol) of pinacol diboronate (B2pin2), 132.6 mg of [Ir (0 Torr) (COD)] and 107.4 mg (0.30 mmol) of 4,4-di-tert-butyl linkage Into 15 mL of cyclohexane, add dtbpy, protect with N2, stir at room temperature, and add 1.22 mL of 1,3-dimethoxybenzene while stirring. Stir the reaction for 10 h. Evaporate the solvent and purify by column chromatography. Petroleum ether: Elution with ethyl acetate (V:V=5:1), dried to give 1083.4 mg of compound 3 with a yield of 68.4%.
Reference： [1]Patent: CN104725409,2016,B .Location in patent: Paragraph 0036; 0037; 0040
[2]Journal of the American Chemical Society,2015,vol. 137,p. 8058 - 8061
[3]Research on Chemical Intermediates,2013,vol. 39,p. 1917 - 1926
[4]Molecules,2019,vol. 24
[5]Organic Letters,2019,vol. 21,p. 6347 - 6351
[6]Journal of the American Chemical Society,2015,vol. 137,p. 5193 - 5198
[7]Chemistry - A European Journal,2017,vol. 23,p. 6282 - 6285
[8]Patent: CN108003001,2018,A .Location in patent: Paragraph 0027; 0034
[9]Tetrahedron,2008,vol. 64,p. 6824 - 6830
[10]Organic Letters,2007,vol. 9,p. 757 - 760
[11]Organic Letters,2007,vol. 9,p. 761 - 764
[12]Journal of the American Chemical Society,2007,vol. 129,p. 15434 - 15435
[13]Synlett,2009,p. 147 - 150
[14]Tetrahedron Letters,2010,vol. 51,p. 2690 - 2692
[15]Journal of the American Chemical Society,2010,vol. 132,p. 11389 - 11391
[16]Bioorganic and Medicinal Chemistry Letters,2011,vol. 21,p. 861 - 864
[17]Organic Letters,2010,vol. 12,p. 5700 - 5703
[18]Angewandte Chemie - International Edition,2011,vol. 50,p. 519 - 522
[19]Angewandte Chemie - International Edition,2012,vol. 51,p. 536 - 539
[20]Journal of the American Chemical Society,2012,vol. 134,p. 2528 - 2531
[21]Angewandte Chemie - International Edition,2013,vol. 52,p. 933 - 937
    Angew. Chem.,2012,vol. 125,p. 967 - 971,5
[22]Organic Letters,2013,vol. 15,p. 140 - 143
[23]Chemistry - A European Journal,2014,vol. 20,p. 11680 - 11684,5
[24]Chemical Communications,2019,vol. 55,p. 2023 - 2026
[25]Organic and Biomolecular Chemistry,2019,vol. 17,p. 5703 - 5707
[26]Journal of Organic Chemistry,2020,vol. 85,p. 3596 - 3604
  • 2
  • [ 365564-07-4 ]
  • potassium (3,5-dimethoxyphenyl)trifluoroborate [ No CAS ]
  • 3
  • [ 1011472-18-6 ]
  • [ 365564-07-4 ]
  • [ 1011472-19-7 ]
YieldReaction ConditionsOperation in experiment
41% With potassium carbonate;tetrakis(triphenylphosphine) palladium(0); In tetrahydrofuran; water; at 160℃; for 0.166667h;Microwave irradiation; to a solution of LG2-101 (32 mg, 0.119 mmol), 2-(3,5- dimethoxyphenyl)-(4,4,5,5-tetramethyl-l,3,2-dioxaborolane (47 mg, 0.178 mmol, 1.5 equiv.) and Tetrakis(triphenylphosphine)-palladium(0) (16 mg, 0.013 mmol) in THF (1.0 ml) was added 0.5 ml of aqueous 1 N K2CO3 solution. The resultant mixture was heated at 160 0C under microwave irradiation for 10 min. The mixture was diluted with EtOAc, and the organic phase was separated out. After removal of solvent, the residue was subjected to flash column chromatography on silica gel (elution with hexane-EtOAc) to yield LG2-102 as a white gel (16 mg, 41%). ESI-MS: m/z 325 (M+l); IH NMR (600 MHz, CDC13): delta 7.60 (IH, d, J= 4.8 Hz), 7.55 (IH, s), 7.36 (IH, d, J= 4.8 Hz), 6.673 (IH, s), 6.670 (IH, s), 6.53 (IH, s), 6.14 (IH, t, J= 5.4 Hz, NH), 3.85 (6H, s), 3.46 (2H, dd, J= 5.4, 12.0 Hz), 1.18 (IH, m), 0.59 (2H, m), 0.32 (2H, m); 13C NMR (150.9 MHz, CDC13): delta 161.41, 149.54, 133.76, 130.59, 130.47, 129.07, 128.25, 107.78, 106.16, 100.37, 55.54, 45.84, 10.71, 3.62.
  • 4
  • [ 586-78-7 ]
  • [ 365564-07-4 ]
  • 3,5-dimethoxy-4'-nitrobiphenyl [ No CAS ]
  • 5
  • [ 104-92-7 ]
  • [ 365564-07-4 ]
  • [ 54960-97-3 ]
  • 6
  • [ 6781-98-2 ]
  • [ 365564-07-4 ]
  • 3',5'-dimethoxy-2,6-dimethylbiphenyl [ No CAS ]
  • 7
  • [ 7051-16-3 ]
  • [ 73183-34-3 ]
  • [ 365564-07-4 ]
  • 10
  • [ 1044282-50-9 ]
  • [ 365564-07-4 ]
  • C21H27NO5S [ No CAS ]
  • 11
  • [ 365564-07-4 ]
  • [ 683226-93-9 ]
  • C19H24N2O5S [ No CAS ]
  • 12
  • [ 107346-32-7 ]
  • [ 365564-07-4 ]
  • 4-amino-8-(3,5-dimethoxy-phenyl)-N-propyl-cinnoline-3-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
93.9% EXAMPLE 21 4-amino-8-(3,5-dimethoxyphenyl)-N-propyl-cinnoline-3-carboxamide Using method A, 4-amino-8-bromo-N-propyl-cinnoline-3-carboxamide (100 mg, 0.33 mmol) and 2-(3,5-dimethoxyphenyl)-4,4,5,5-tetramethyl-(1,3,2)-dioxaborolane (256 mg, 0.97 mmol) were reacted to afford the title compound (110 mg, 93.9% yield) as an off-white solid. 1H NMR (300 MHz, CDCl3) delta 8.57 (br, 1H), 7.87 (d, J=8.2 Hz, 1H), 7.79 (dd, J=7.2 Hz, J'=1.3 Hz, 1H), 7.71 (t, J=7.7 Hz, 1H), 6.79 (d, 3H), 3.83 (s, 6H), 3.47 (q, J=6.7 Hz, 2H), 1.67 (m, J=7.3 Hz, 2H), 1.01 (t, J=7.4 Hz, 3H) MS APCI, m/z=367 (M+H) HPLC 1.98 min.
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