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[ CAS No. 15016-42-9 ] {[proInfo.proName]}

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Chemical Structure| 15016-42-9
Chemical Structure| 15016-42-9
Structure of 15016-42-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 15016-42-9 ]

CAS No. :15016-42-9 MDL No. :MFCD01074659
Formula : C8H9BO2 Boiling Point : -
Linear Structure Formula :- InChI Key :QHFAXRHEKNHTDH-UHFFFAOYSA-N
M.W : 147.97 Pubchem ID :2773587
Synonyms :

Calculated chemistry of [ 15016-42-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 46.36
TPSA : 40.46 ?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) : -6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.6
Log Po/w (WLOGP) : -0.1
Log Po/w (MLOGP) : 0.85
Log Po/w (SILICOS-IT) : 0.01
Consensus Log Po/w : 0.47

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.04
Solubility : 1.36 mg/ml ; 0.00918 mol/l
Class : Soluble
Log S (Ali) : -2.06
Solubility : 1.29 mg/ml ; 0.00869 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.71
Solubility : 2.86 mg/ml ; 0.0193 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.82

Safety of [ 15016-42-9 ]

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 [ 15016-42-9 ]

* 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 [ 15016-42-9 ]

[ 15016-42-9 ] Synthesis Path-Downstream   1~10

  • 2
  • [ 15016-42-9 ]
  • [ 111-42-2 ]
  • [ 96079-99-1 ]
  • 3
  • [ 15016-42-9 ]
  • [ 95-54-5 ]
  • [ 110274-12-9 ]
  • 4
  • [ 107600-88-4 ]
  • [ 15016-42-9 ]
  • 7
  • [ 15016-42-9 ]
  • [ 6630-33-7 ]
  • [ 63626-12-0 ]
  • 8
  • 2-vinylphenylboronic acid pinacol ester [ No CAS ]
  • [ 15016-42-9 ]
  • 9
  • [ 34420-17-2 ]
  • [ 15016-42-9 ]
  • [ 1083-56-3 ]
  • [ 72197-20-7 ]
  • 10
  • [ 15016-42-9 ]
  • [ 34919-47-6 ]
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