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[ CAS No. 230299-46-4 ] {[proInfo.proName]}

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Chemical Structure| 230299-46-4
Chemical Structure| 230299-46-4
Structure of 230299-46-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 230299-46-4 ]

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Product Details of [ 230299-46-4 ]

CAS No. :230299-46-4 MDL No. :MFCD03490499
Formula : C14H28B2O4 Boiling Point : No data available
Linear Structure Formula :(BO2(C(CH3)2)2CH2)2 InChI Key :CZLUUPDJUFXXHF-UHFFFAOYSA-N
M.W : 281.99 Pubchem ID :15352670
Synonyms :

Calculated chemistry of [ 230299-46-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 83.3
TPSA : 36.92 ?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 : Yes
Log Kp (skin permeation) : -5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.98
Log Po/w (WLOGP) : 3.03
Log Po/w (MLOGP) : 0.9
Log Po/w (SILICOS-IT) : 0.71
Consensus Log Po/w : 1.52

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.4
Solubility : 0.112 mg/ml ; 0.000398 mol/l
Class : Soluble
Log S (Ali) : -3.42
Solubility : 0.107 mg/ml ; 0.000381 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.63
Solubility : 0.0657 mg/ml ; 0.000233 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.76

Safety of [ 230299-46-4 ]

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

Application In Synthesis of [ 230299-46-4 ]

* 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 [ 230299-46-4 ]

[ 230299-46-4 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 32412-39-8 ]
  • [ 230299-46-4 ]
  • 1-(5-(4,4,6,6-tetramethyl-1,3,2-dioxaborinan-2-yl)thiophen-2-yl)propan-1-one [ No CAS ]
  • 2
  • [ 230299-46-4 ]
  • [ 31161-46-3 ]
  • phenyl(5-(4,4,6,6-tetramethyl-1,3,2-dioxaborinan-2-yl)thiophen-2-yl)methanone [ No CAS ]
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