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[ CAS No. 163105-90-6 ] {[proInfo.proName]}

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Chemical Structure| 163105-90-6
Chemical Structure| 163105-90-6
Structure of 163105-90-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 163105-90-6 ]

CAS No. :163105-90-6 MDL No. :MFCD03411572
Formula : C6H8BNO3 Boiling Point : No data available
Linear Structure Formula :CH3OC5H3NB(OH)2 InChI Key :NVOLYUXUHWBCRJ-UHFFFAOYSA-N
M.W : 152.94 Pubchem ID :2762709
Synonyms :
Chemical Name :2-Methoxy-3-pyridineboronic acid

Calculated chemistry of [ 163105-90-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 40.55
TPSA : 62.58 ?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) : -7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.06
Log Po/w (WLOGP) : -1.23
Log Po/w (MLOGP) : -1.19
Log Po/w (SILICOS-IT) : -1.22
Consensus Log Po/w : -0.72

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.1
Solubility : 12.2 mg/ml ; 0.0799 mol/l
Class : Very soluble
Log S (Ali) : -0.93
Solubility : 18.1 mg/ml ; 0.118 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.03
Solubility : 14.4 mg/ml ; 0.094 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.14

Safety of [ 163105-90-6 ]

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

Application In Synthesis of [ 163105-90-6 ]

* 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.

  • Downstream synthetic route of [ 163105-90-6 ]

[ 163105-90-6 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 2926-29-6 ]
  • [ 163105-90-6 ]
  • [ 121643-44-5 ]
  • 2
  • [ 163105-90-6 ]
  • [ 13472-83-8 ]
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