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[ CAS No. 24388-23-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 24388-23-6
Chemical Structure| 24388-23-6
Structure of 24388-23-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 24388-23-6 ]

CAS No. :24388-23-6 MDL No. :MFCD00966985
Formula : C12H17BO2 Boiling Point : No data available
Linear Structure Formula :C6H5B(OC(CH3)2C(CH3)2O) InChI Key :KKLCYBZPQDOFQK-UHFFFAOYSA-N
M.W : 204.07 Pubchem ID :570673
Synonyms :

Calculated chemistry of [ 24388-23-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 62.92
TPSA : 18.46 ?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) : -5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.91
Log Po/w (WLOGP) : 1.99
Log Po/w (MLOGP) : 1.74
Log Po/w (SILICOS-IT) : 1.85
Consensus Log Po/w : 1.7

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.17
Solubility : 0.138 mg/ml ; 0.000678 mol/l
Class : Soluble
Log S (Ali) : -2.96
Solubility : 0.225 mg/ml ; 0.0011 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.0
Solubility : 0.0203 mg/ml ; 0.0000995 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.9

Safety of [ 24388-23-6 ]

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 [ 24388-23-6 ]

* 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.

  • Upstream synthesis route of [ 24388-23-6 ]
  • Downstream synthetic route of [ 24388-23-6 ]

[ 24388-23-6 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 626-64-2 ]
  • [ 24388-23-6 ]
  • [ 4783-86-2 ]
Reference: [1] Journal of the American Chemical Society, 2017, vol. 139, # 13, p. 4769 - 4779
  • 2
  • [ 5802-17-5 ]
  • [ 24388-23-6 ]
  • [ 26964-24-9 ]
Reference: [1] Organic and Biomolecular Chemistry, 2015, vol. 14, # 2, p. 777 - 784
[2] Bioorganic and Medicinal Chemistry Letters, 2017, vol. 27, # 11, p. 2613 - 2616
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