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[ CAS No. 171364-81-1 ] {[proInfo.proName]}

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Chemical Structure| 171364-81-1
Chemical Structure| 171364-81-1
Structure of 171364-81-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 171364-81-1 ]

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Product Details of [ 171364-81-1 ]

CAS No. :171364-81-1 MDL No. :MFCD05863922
Formula : C14H19BO3 Boiling Point : No data available
Linear Structure Formula :CH3COC6H4B(OC(CH3)2C(CH3)2O) InChI Key :BATKIZWNRQGSKE-UHFFFAOYSA-N
M.W : 246.11 Pubchem ID :2760596
Synonyms :

Calculated chemistry of [ 171364-81-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 73.11
TPSA : 35.53 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.59
Log Po/w (WLOGP) : 2.19
Log Po/w (MLOGP) : 1.31
Log Po/w (SILICOS-IT) : 2.23
Consensus Log Po/w : 1.66

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.11
Solubility : 0.19 mg/ml ; 0.000772 mol/l
Class : Soluble
Log S (Ali) : -2.98
Solubility : 0.255 mg/ml ; 0.00104 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.34
Solubility : 0.0113 mg/ml ; 0.0000459 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.76

Safety of [ 171364-81-1 ]

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

Application In Synthesis of [ 171364-81-1 ]

* 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 [ 171364-81-1 ]

[ 171364-81-1 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 1034287-04-1 ]
  • [ 171364-81-1 ]
  • 2
  • [ 1798-85-2 ]
  • [ 171364-81-1 ]
  • 1-(3-cyclopropylphenyl)-1-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)ethanol [ No CAS ]
YieldReaction ConditionsOperation in experiment
A bottom flask was charged with magnesium (148 mg, 6.09 mmoi) and anhydrous THF (0.5 mL),to the stirred mixture was added isopropylmagnesium chloride solution (catalytic amount), then asolution of i-hromo-3-cyclopropyibenzee (1 g, 5.07 mmoi) in THF (4.5 mL) was added slowlywith an injection syringe under nitrogen to keep the temperature containing 50CC 60 C. Theresulted mixture was stirred at 70C fbr another 30 mins and then was allowed to cool to 20CC.The resulting Grignard reagent was added to a solution of I -(4-4,4,5 ,5-tetramethyl- 1,3,2-dioxaboroian-2--yi)phenyi)ethanone (600 mg, 2.54 mmoi) in THIF (5 mL) drop-wise at 0CC, themixture was stirred at 0C to 25 ?C for 2 hours before quenched by ice-water (10 mL) slowly.The mixture was extracted with ethyl acetate (20 mL x 3), and the combined organic layers werewashed with brine (20 mL), dried over sodium sulfate, filtered and concentrated to afford thecrude product, which was purified on silica gel column chromatography (ethyl acetate / pet. ether0% 20%) to give I -(3-cyclopropylphenyi)- 1 -(4-(4,4,5,5-tetramethyi-i ,3,2-dioxahoroian-2-yi)phenyi)ethanol. ?H NMR (400MHz, CDC13) d = 7,77 (d, J=8.3 Hz, 2H), 7.43 (d, J=8.3 Hz,2H), 7.22 - 7.06 (m, 3H), 6S3 .. 6.86 (m, 1H), 1.94 (s, 3H), 1.90 - 1.81 (m, 1H), 1.34 (s, 12H),0.97 - 0.90 (rn, 2H), 0,73 - 0.61 (m, 2H) ppm.
  • 3
  • [ 1753-75-9 ]
  • [ 171364-81-1 ]
  • C14H10N2OS [ No CAS ]
Reference： [1],2020
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