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[ CAS No. 40972-86-9 ] {[proInfo.proName]}

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Chemical Structure| 40972-86-9
Chemical Structure| 40972-86-9
Structure of 40972-86-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 40972-86-9 ]

CAS No. :40972-86-9 MDL No. :MFCD02683112
Formula : C8H11BO4 Boiling Point : -
Linear Structure Formula :- InChI Key :VREWSCMOGIXMDQ-UHFFFAOYSA-N
M.W :181.98 Pubchem ID :5156491
Synonyms :

Calculated chemistry of [ 40972-86-9 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 49.25
TPSA : 58.92 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.77
Log Po/w (WLOGP) : -0.62
Log Po/w (MLOGP) : -0.25
Log Po/w (SILICOS-IT) : -0.74
Consensus Log Po/w : -0.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.6
Solubility : 4.6 mg/ml ; 0.0253 mol/l
Class : Very soluble
Log S (Ali) : -1.59
Solubility : 4.7 mg/ml ; 0.0258 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.54
Solubility : 5.21 mg/ml ; 0.0286 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.19

Safety of [ 40972-86-9 ]

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

Application In Synthesis of [ 40972-86-9 ]

* 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.

  • Upstream synthesis route of [ 40972-86-9 ]
  • Downstream synthetic route of [ 40972-86-9 ]

[ 40972-86-9 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 91-16-7 ]
  • [ 121-43-7 ]
  • [ 40972-86-9 ]
YieldReaction ConditionsOperation in experiment
37%
Stage #1: With n-butyllithium; N,N,N,N,-tetramethylethylenediamine In diethyl ether at -78℃; for 3 h;
Stage #2: at -78℃; for 18 h;
Stage #3: With hydrogenchloride In diethyl ether; water at 0℃; for 3 h;
[EXAMPLE 9: SYNTHESIS OF 6- (2, 3-DIMETHOXYPHENYL) -2,2-DIMETHYL-4-] phenethylsulfanylmethyl-1, 2-dihydroquinoline B (OH) Z Me MeO OMe I ~ (i li Suzuki Orme ZIZI \\/fizz OYE 9 To a solution [OF N, N, NAPOS;, NAPOS;-TETRAMETHYLETHYLENEDIAMINE] (6.1 mL, 40.5 mmol) in diethylether (100 mL) at [0°C] was added dropwise [N-BULI] (26 mL, 42 mmol). After 30 minutes, the reaction mixture was cooled to-78°C and 1,2-dimethoxybenzene was added dropwise. The reaction was stirred for 3 hours at that temperature. After the addition of trimethyl boronate (9.7 mL, 87 mmol), the cold bath was removed and the reaction stirred for 18 hours. After cooling to [0°C,] 150 mL [OF 2 M] aqueous [HC1] solution was added and the mixture was stirred for 3 hours. The mixture was extracted with three 20 mL portions of EtOAc, dried over magnesium sulfate, filtered, and concentrated in vacuo to afford 2,3-dimethoxy phenyl boronic acid as white crystals [(1] g, 37percent yield). 6-Bromo-2,2, [4-TRIMETHYL-1,] 2-dihydroquinoline (256 mg, 1.02 mmol) (Example 8) and 2,3- dimethoxyphenyl boronic acid (370 mg, 2.03 mmol) were combined in DMSO (2 mL). 2 M [K3PO4] (1 mL) was added, followed by [PDCL2] (dppf) (50 mg). The contents were placed in a microwave reaction vessel assembly and irradiated at [120°C] for 15 minutes. The reaction was cooled to room temperature. Purification of the crude product by chromatography afforded 6- (2,3-dimethoxyphenyl)-2, 2, [4-TRIMETHYL-1,] 2-dihydroquinoline (190 mg, [61percent)] as a white solid. Bromination with NBS followed by the coupling reaction with 2-phenylethanethiol using the procedures described in Example 7 provided 45 mg of the title compound as an oil.
Reference: [1] Chemical Communications, 1999, # 22, p. 2259 - 2260
[2] Patent: WO2004/18429, 2004, A2, . Location in patent: Page 85
[3] Bulletin de la Societe Chimique de France, 1973, p. 767 - 769
  • 2
  • [ 91-16-7 ]
  • [ 40972-86-9 ]
Reference: [1] Journal of Organic Chemistry, 2007, vol. 72, # 16, p. 5960 - 5967
  • 3
  • [ 5424-43-1 ]
  • [ 40972-86-9 ]
Reference: [1] Journal of Medicinal Chemistry, 2013, vol. 56, # 17, p. 6626 - 6637
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