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[ CAS No. 5122-99-6 ] {[proInfo.proName]}

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Chemical Structure| 5122-99-6
Chemical Structure| 5122-99-6
Structure of 5122-99-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 5122-99-6 ]

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Product Details of [ 5122-99-6 ]

CAS No. :5122-99-6 MDL No. :MFCD01319014
Formula : C6H6BIO2 Boiling Point : -
Linear Structure Formula :IC6H4B(OH)2 InChI Key :PELJYVULHLKXFF-UHFFFAOYSA-N
M.W : 247.83 Pubchem ID :151254
Synonyms :

Calculated chemistry of [ 5122-99-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 48.98
TPSA : 40.46 ?2

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) : -6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.48
Log Po/w (WLOGP) : -0.03
Log Po/w (MLOGP) : 1.21
Log Po/w (SILICOS-IT) : 0.24
Consensus Log Po/w : 0.58

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.69
Solubility : 0.51 mg/ml ; 0.00206 mol/l
Class : Soluble
Log S (Ali) : -1.94
Solubility : 2.87 mg/ml ; 0.0116 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.24
Solubility : 1.41 mg/ml ; 0.0057 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.37

Safety of [ 5122-99-6 ]

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

Application In Synthesis of [ 5122-99-6 ]

* 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 [ 5122-99-6 ]

[ 5122-99-6 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 5122-99-6 ]
  • [ 126-30-7 ]
  • [ 5572-94-1 ]
YieldReaction ConditionsOperation in experiment
86% With magnesium sulfate; In dichloromethane; at 20℃;Product distribution / selectivity; Method 3; 4-((4-(5,5-dimethyl-l,3,2-dioxaborinan-2-yl)phenyl)ethynyl)benzaldehyde; A. 2-(4-iodophenyl)-5,5-dimethyl-l ,3,2-dioxaborinane; 2-(4-iodophenyl)-5,5-dimethyl-l,3,2-dioxaborinane was prepared following the method described in Method 2 step A to yield 5.4 g (86% yield) of the title compound as an off-white solid.LC-MS: [M+H]+ 316.12 Mass: calculated for C11H14BIO2, 315.95
In diethyl ether; at 20℃;Inert atmosphere; Molecular sieve; General procedure: To a Et2O solution of anorganoboronic acid (1.00 equiv) and 2,2-dimethylpropane-1,3-diol (neopentyl glycol)(1.02 equiv), 4A molecular sieves was added and the reaction mixture was stirred atroom temperature. After the reaction finished, the reaction mixture was filtered andconcentrated in vacuo. The residue was subjected to flash column chromatography(eluent: petroleum ether/ethyl acetate) or recrystallization to obtain the desired product
  • 2
  • [ 5122-99-6 ]
  • [ 309947-86-2 ]
  • [ 917081-91-5 ]
  • 3
  • [ 5122-99-6 ]
  • [ 1066-54-2 ]
  • [ 630127-51-4 ]
  • 4
  • [ 5122-99-6 ]
  • [ 5932-27-4 ]
  • [ 19532-37-7 ]
YieldReaction ConditionsOperation in experiment
4.71 g With pyridine; copper diacetate; In N,N-dimethyl acetamide; at 20℃; A mixture of (4-iodophenyl)boronic acid (5 g), <strong>[5932-27-4]ethyl 1H-pyrazole-3-carboxylate</strong> (3.08 g), copper(II) acetate (4 g), pyridine (2.9 g) and DMA (50 ml) was stirred overnight at room temperature. The mixture was extracted with ethyl acetate and saturated aqueous ammonium chloride solution. The obtained organic layer was washed with saturated brine, dried over magnesium sulfate, and concentrated under reduced pressure. The obtained residue was purified by silica gel column chromatography (ethyl acetate/hexane) to give the title compound (4.71 g). 1H NMR (300 MHz, DMSO-d6) delta 1.32 (3H, t, J = 7.1 Hz), 4.33 (2H, q, J = 7.1 Hz), 7.02 (1H, d, J = 2.6 Hz), 7.68-7.77 (2H, m), 7.85-7.96 (2H, m), 8.65 (1H, d, J = 2.6 Hz).
  • 5
  • [ 5122-99-6 ]
  • [ 5932-27-4 ]
  • ethyl 1-(4-(3-(cyclopropylmethoxy)phenoxy)phenyl)-1H-pyrazole-3-carboxylate [ No CAS ]
  • 6
  • [ 5122-99-6 ]
  • [ 100-52-7 ]
  • [ 132131-24-9 ]
  • 6-iodo-4-(4-iodophenyl)-2-phenylquinazoline [ No CAS ]
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