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[ CAS No. 118062-05-8 ] {[proInfo.proName]}

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Chemical Structure| 118062-05-8
Chemical Structure| 118062-05-8
Structure of 118062-05-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 118062-05-8 ]

CAS No. :118062-05-8 MDL No. :MFCD01318183
Formula : C9H13BO5 Boiling Point : -
Linear Structure Formula :C6H2(OCH3)3B(OH)2 InChI Key :LDQLSQRFSNMANA-UHFFFAOYSA-N
M.W : 212.01 Pubchem ID :2773582
Synonyms :

Calculated chemistry of [ 118062-05-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 55.74
TPSA : 68.15 ?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) : -7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.74
Log Po/w (WLOGP) : -0.61
Log Po/w (MLOGP) : -0.5
Log Po/w (SILICOS-IT) : -0.69
Consensus Log Po/w : -0.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.65
Solubility : 4.72 mg/ml ; 0.0223 mol/l
Class : Very soluble
Log S (Ali) : -1.75
Solubility : 3.77 mg/ml ; 0.0178 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.68
Solubility : 4.44 mg/ml ; 0.0209 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.57

Safety of [ 118062-05-8 ]

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 [ 118062-05-8 ]

* 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 [ 118062-05-8 ]

[ 118062-05-8 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 618-89-3 ]
  • [ 118062-05-8 ]
  • [ 125110-18-1 ]
YieldReaction ConditionsOperation in experiment
58% With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In ethanol; water; toluene; at 100℃; (The following reaction is done in an N2 atmosphere.) To a solution of 2,3,4-Trimethoxyphenylboronic acid (32) (1.40g, 6.60mmol) in toluene (15.0mL) is added EtOH (2.0mL), Pd(PPh3)4 (208mg, 0.18mmol) and Na2CO3·10H2O (4.81g, 16.80mmol) in water (5.2mL). The resulting mixture is carefully degassed (5 times alternating vacuum and flushing with N2). A solution of Methyl-3-bromobenzoate (9) (1.29g, 6.00mmol) in toluene (9.0mL) is added by syringe, the resulting mixture is again carefully degassed and stirred overnight at 100C. Partition the mixture between brine/EtOAc (1+1), separate layers, extract the aqu. layer with EtOAc (3x), wash the combined organic layer with brine, dry with Na2SO4 and remove solvent. Purify crude product by preparative radial chromatography (silica gel, EtOAc/CyH 1+5) to obtain 2',3',4'-Trimethoxy-biphenyl-3-carboxylic acid methyl ester (33) as a yellowish oil (1.07g, 58%). 1H NMR (400MHz, CDCl3): 3.66 (s, 3 H); 3.89 (s, 3 H); 3.92 (s, 6 H); 6.74 (d, 1 H, J= 8.6Hz); 7.03 (d, 1 H, J = 8.6Hz); 7.44 (t, 1 H, J = 7.8Hz); 7.70 (d, 1 H, J = 7.6Hz); 7.97 (d, 1 H, J = 7.8Hz); 8.15 (br.s 1 H).
  • 2
  • [ 10485-09-3 ]
  • [ 118062-05-8 ]
  • 2-(2,3,4-trimethoxyphenyl)-1H-indene [ No CAS ]
  • 3
  • [ 3621-82-7 ]
  • [ 118062-05-8 ]
  • [ 1421278-28-5 ]
YieldReaction ConditionsOperation in experiment
80% With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In 1,4-dioxane; water; at 80℃; for 6h;Inert atmosphere; General procedure: A 1,4-dioxane solution (3?mL) of 1, arylboronic acid (1.2?equiv), aqueous K2CO3 (2.0?M, 1.0?mL) and Pd(PPh3)4 (3?mol?percent) was heated at 80?°C for 6?h under argon atmosphere. After cooling to 20?°C, H2O was added and the reaction mixture was extracted with CH2Cl2 (3×25?mL). The organic layers were dried (Na2SO4), filtered and concentrated in vacuo. The residue was purified by column chromatography (silica gel, heptane/EtOAc).#10;
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