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[ CAS No. 16343-08-1 ] {[proInfo.proName]}

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Chemical Structure| 16343-08-1
Chemical Structure| 16343-08-1
Structure of 16343-08-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 16343-08-1 ]

CAS No. :16343-08-1 MDL No. :MFCD01074641
Formula : C6H15BO2 Boiling Point : -
Linear Structure Formula :- InChI Key :CXSYDLCMCLCOCA-UHFFFAOYSA-N
M.W : 129.99 Pubchem ID :351064
Synonyms :

Calculated chemistry of [ 16343-08-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 5
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 40.09
TPSA : 40.46 ?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) : -5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.04
Log Po/w (WLOGP) : 1.04
Log Po/w (MLOGP) : 0.61
Log Po/w (SILICOS-IT) : -0.61
Consensus Log Po/w : 0.62

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 : 3.26 mg/ml ; 0.0251 mol/l
Class : Very soluble
Log S (Ali) : -2.52
Solubility : 0.395 mg/ml ; 0.00304 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.15
Solubility : 9.31 mg/ml ; 0.0716 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 16343-08-1 ]

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 [ 16343-08-1 ]

* 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 [ 16343-08-1 ]

[ 16343-08-1 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 16343-08-1 ]
  • [ 16932-45-9 ]
  • [ 6017-71-6 ]
YieldReaction ConditionsOperation in experiment
70% With dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; potassium phosphate monohydrate; palladium diacetate; In toluene; at 100℃; for 15h; To a stirred solution of <strong>[16932-45-9]2-bromo-1,3-dimethoxybenzene</strong> (0.50 g, 2.3 mmol) in toluene (23 mL) was added n-hexyl boronic acid (0.45g, 3.46 mmol, 3 eq.), K3PO4·H2O (1.06 g, 4.61 mmol, 2 eq.), palladium(II) acetate (52 mg, 0.23 mmol, 0.1 eq.) and dicyclohexyl-(2',6'-dimethoxy-biphenyl-2-yl)-phosphane (0.19 g, 0.46 mmol, 0.2 eq.) at room temperature. The mixture was strirred at 100C for 15h. After cooling to room temperature it was quenched with saturated aqueous NH4Cl solution and extracted with ethyl acetate. The organic layers were separated, washed (saturated aqueous NaCl solution), dried (MgSO4) and concentrated. Flash chromatography of the residue (silica, n-heptane / ethyl acetate 100:0 to 70:30) yielded 0.355 g (70%) of 31 as an oil.
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