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[ CAS No. 72824-04-5 ] {[proInfo.proName]}

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Chemical Structure| 72824-04-5
Chemical Structure| 72824-04-5
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Product Details of [ 72824-04-5 ]

CAS No. :72824-04-5 MDL No. :MFCD00013347
Formula : C9H17BO2 Boiling Point : -
Linear Structure Formula :CH2CHCH2BOC(CH3)2C(CH3)2O InChI Key :YMHIEPNFCBNQQU-UHFFFAOYSA-N
M.W : 168.04 Pubchem ID :2763171
Synonyms :
Chemical Name :2-Allyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Calculated chemistry of [ 72824-04-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.78
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.85
TPSA : 18.46 ?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) : -5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.35
Log Po/w (WLOGP) : 2.26
Log Po/w (MLOGP) : 1.07
Log Po/w (SILICOS-IT) : 1.27
Consensus Log Po/w : 1.39

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.23
Solubility : 0.989 mg/ml ; 0.00588 mol/l
Class : Soluble
Log S (Ali) : -2.38
Solubility : 0.705 mg/ml ; 0.00419 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.32
Solubility : 0.799 mg/ml ; 0.00475 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.86

Safety of [ 72824-04-5 ]

Signal Word:Danger Class:3
Precautionary Statements:P261-P305+P351+P338 UN#:1993
Hazard Statements:H225-H315-H319-H335 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 72824-04-5 ]

* 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 [ 72824-04-5 ]

[ 72824-04-5 ] Synthesis Path-Downstream   1~17

  • 1
  • [ 591-50-4 ]
  • [ 72824-04-5 ]
  • [ 873-66-5 ]
  • [ 98-83-9 ]
  • 2
  • [ 2146-67-0 ]
  • [ 72824-04-5 ]
  • [ 114716-34-6 ]
  • [ 118574-32-6 ]
  • 3
  • [ 63830-85-3 ]
  • [ 72824-04-5 ]
  • [ 72824-00-1 ]
  • 4
  • [ 72824-04-5 ]
  • [ 2344-80-1 ]
  • [ 72824-00-1 ]
  • 5
  • [ 6524-17-0 ]
  • [ 83622-42-8 ]
  • [ 69611-01-4 ]
  • [ 72824-04-5 ]
  • 6
  • [ 13154-14-8 ]
  • [ 83622-42-8 ]
  • [ 69611-01-4 ]
  • [ 72824-04-5 ]
  • 7
  • [ 6386-72-7 ]
  • 2-(1-bromo-1-methylethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane [ No CAS ]
  • [ 96041-10-0 ]
  • [ 72824-04-5 ]
  • 8
  • [ 845724-59-6 ]
  • [ 72824-04-5 ]
  • [ 1038991-27-3 ]
  • 9
  • C18H24O [ No CAS ]
  • [ 72824-04-5 ]
  • C24H35BO3 [ No CAS ]
  • C24H35BO3 [ No CAS ]
  • 10
  • [ 1210836-07-9 ]
  • [ 72824-04-5 ]
  • [ 1210836-01-3 ]
YieldReaction ConditionsOperation in experiment
59% tricyclohexylphosphine[1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-2-ylidine][benzylidene]ruthenium(II) dichloride; In dichloromethane; at 50℃; for 8h;Inert atmosphere; In a 50 ml Schlenck flask was placed 1.78 g (5.09 mmole) of (1), 0.216 g (0.25 mmole, 5%) of Grubb's catalyst (second generation), 1.71 g (10.2 mmole, 2 equivalent) of propenyl boronic acid pinacol ester, and 32 ml of dichloromethane. The mixture was evacuated and back filled with argon and refluxed at 50 C. for 8 hrs. The solvent was evaporated and the residue was purified by flash chromatography on silica gel eluting with 0 to 10% ethyl acetate/hexane. Obtained 1.44 g of (2), 59% yield as a light brown solid.
  • 11
  • [ 1262800-04-3 ]
  • [ 72824-04-5 ]
  • [ 1262800-05-4 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate;tetrakis(triphenylphosphine) palladium(0); In 1,2-dimethoxyethane; water; at 90℃; for 16h;Inert atmosphere; sealed vessel; A mixture of 25 mg of 9ca, 13 mg OfK2CO3 , 7 mg of 4,4,5, 5-tetramethyl-2-(2-methyl- vinyl)- 1, 3, 2-dioxaboro lane and 5 mg of tetrakis(triphenylphosphine) palladium in 3 ml of degassed 90% aq. dimethoxyethane was heated in a sealed vessel under N2 atmosphere for 16 hr at 9O0C as described for 7ca to give 9 mg of 9cb. MS-ESI:[M+H]+ 488.4. NMR(CDCl3) delta 1.05 and 1.07 (2x d, 6, oC3H7), 1.53 (s, 9, tertC4H9), 1.69 and 1.61 (2x d, 3, CH3), 2.90 (bd, 4, CH2CH2), 3.14 (s, 3, NCH3), 3.82 (s, 3, OCH3), 3.78 (m, 1, CH), 6.02 and 6.15 (2x m, 2, vinyl), 6.10 and 6.78 (2x s, 2, Ar-H), 7.32, 7.43, 7.65 (3x m, 4, phenyl-H).
  • 12
  • [ 1233335-28-8 ]
  • [ 72824-04-5 ]
  • (4R,6R,7S)-4,7-di(tert-butyldimethylsilyloxy)-2-(2-methyl)vinyl-4,5,6,7-tetrahydrobenzo[b]thiophene-4,6-carbolactone [ No CAS ]
YieldReaction ConditionsOperation in experiment
63% With potassium carbonate;tetrakis(triphenylphosphine) palladium(0); In 1,4-dioxane; at 100℃; for 1.5h;Inert atmosphere; Example 44 (4R, 6R, 7S)-4,7-di(tert-butyldimethylsilyloxy)-2-(2-methyl)vinyl-4,5,6,7-tetrahydrobenzo[b]thiophen-4,6-carbolactone (V-9) A Shlenck tube was charged with iodide VII (150 mg, 0.26 mmol), Pd(PPh3)4 (31 mg, 0.03 mmol) and dry dioxane (2.6 mL). Anhydrous K2CO3 (0.7 mL, 0.79 mmol, 1.1 M) and 4,4,5,5-tetramethyl-2-(2-methyl)vinyl-1,3,2-dioxaborolane (75 muL, 0.40 mmol) was then added and the resultant solution was deoxygenated and heated at 100 C. for 1.5 h. After cooling to room temperature, the reaction mixture was filtered through a plug of Celite and the precipitate was washed with hexane. The filtrate and the washings were concentrated and the obtained residue was purified by columm chromatography over silica gel, previously neutralized with triethylamine-hexanes (5:95), using diethyl ether-hexanes (10:90) as eluent. It was obtained 80 mg of tiophene V-9 (63%) as colourless oil. [alpha]D20 -53.7 (c1.5, in CHCl3). 1H NMR (300 MHz, CDCl3) delta 6.96 (s, 1H), 5.33 (s, 1H), 4.96 (s, 1H), 4.83 (d, 1H, J=3.3 Hz), 4.66 (dd, 1H, J=6.0 and 3.3 Hz), 2.59 (d, 1H, J=10.8 Hz), 2.51 (dd, 1H, J=10.8 and 6.0 Hz), 2.10 (s, 3H), 0.99 (s, 9H), 0.93 (s, 9H), 0.26 (s, 3H), 0.23 (s, 3H), 0.20 (s, 3H) and 0.15 (s, 3H) ppm. 13C NMR (75 MHz, CDCl3) delta 175.2 (C), 146.3 (C), 141.8 (C), 136.9 (C), 133.2 (C), 119.4 (CH2), 112.0 (CH), 77.3 (CH), 75.4 (C), 66.3 (CH), 37.8 (CH2), 25.7 (C(CH3)3), 25.6 (C(CH3)3), 21.5 (CH3), 18.2 (C(CH3)3), 18.0 (C(CH3)3), -3.0 (SiCH3), -3.2 (SiCH3), -4.6 (SiCH3) and -4.7 (SiCH3) ppm. IR (film): 1803 (C=O) cm-1. MS (ESI) m/z (%) 447 (MNa+-tBu).
  • 13
  • [ 1392284-94-4 ]
  • [ 72824-04-5 ]
  • (5S,7S,9S,10S)-9-methoxy-5-((4-((S,Z)-1-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-1-yl)oxazol-2-yl)methyl)-2,2,3,3,6,6,10,13,13,14,14-undecamethyl-4,12-dioxa-3,13-disilapentadecan-7-ol [ No CAS ]
  • [ 1392284-95-5 ]
  • 14
  • [ 1379527-09-9 ]
  • [ 72824-04-5 ]
  • [ 1379527-17-9 ]
  • [ 1379527-06-6 ]
  • 15
  • [ 1392284-89-7 ]
  • [ 72824-04-5 ]
  • [ 1414941-27-7 ]
  • [ 1414941-28-8 ]
  • 16
  • [ 1427549-01-6 ]
  • [ 72824-04-5 ]
  • [ 1427549-14-1 ]
  • 17
  • [ 72824-04-5 ]
  • [ 820236-81-5 ]
  • methyl 2-allyl-6-fluorobenzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
80% With tetrakis(triphenylphosphine) palladium(0); sodium hydroxide; In water; toluene; at 90℃; for 13h; A solution containing the bromide (1.0 equiv, 150 mg, 0.64 mmol), NaOH (20.0 equiv, 0.51 g, 12.87 mmol), pinacolallylboronate (13.0 equiv, 1.56 mL, 8.32 mmol) and water (4 mL) intoluene (9 mL) was degassed by freezing and thawing. Pd(PPh3)4(0.2 equiv, 150 mg, 0.13 mmol) was added, and the mixture was heated at 90 Cfor 13 h. The reaction was then quenched with water (15 mL) and extracted with EtOAc (2 x 15 mL). Thecombined organic extracts were washed with water (20 mL) and brine (20 mL),dried over Na2SO4 and filtrated. Evaporation of thesolvent under reduced pressure followed by flash chromatography (SiO2,95/5 hexane/EtOAc) afforded the tile compound (100 mg, 80%) as a colorless oil.Rf = 0.71 (90/10 hexane/EtOAc); IR(cm-1) 3080, 2952, 2842, 1732, 1613, 1581, 1462, 1433, 1252, 1282,1111, 1061, 990, 918; 1H-NMR (400MHz, CDCl3, 25 C): d 7.32 (ddd, J = 9.0, 7.7, 5.7 Hz, 1H), 7.03 (d, J = 7.7 Hz, 1H), 6.97 (dd, J = 9.0, 9.0 Hz, 1H), 5.90 (ddt, J = 17.0, 10.1, 6.6 Hz, 1H), 5.07 (app dq,J = 10.1, 1.5 Hz, 1H), 5.04 (app dq, J = 17.0, 1.5 Hz, 1H), 3.90 (s, 3H),3.48 (d, J = 6.6 Hz, 2H) ppm; 13CNMR (100 MHz, CDCl3, 25 C): d 166.0, 159.9 (JC-F = 251.1 Hz), 140.6 (JC-F = 2.2 Hz), 136.0, 131.4 (JC-F = 9.0 Hz), 121.3 (JC-F = 15.8 Hz), 116.5, 113.7 (JC-F = 21.8 Hz), 52.4, 37.5 (JC-F = 2.0 Hz) ppm.
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