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[ CAS No. 40276-63-9 ] {[proInfo.proName]}

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Chemical Structure| 40276-63-9
Chemical Structure| 40276-63-9
Structure of 40276-63-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 40276-63-9 ]

CAS No. :40276-63-9 MDL No. :MFCD16725656
Formula : C13H13BO2 Boiling Point : -
Linear Structure Formula :- InChI Key :QGEKLPGERLPRSX-UHFFFAOYSA-N
M.W : 212.05 Pubchem ID :62252966
Synonyms :

Calculated chemistry of [ 40276-63-9 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.08
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 65.72
TPSA : 40.46 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.75
Log Po/w (WLOGP) : 0.96
Log Po/w (MLOGP) : 2.15
Log Po/w (SILICOS-IT) : 1.25
Consensus Log Po/w : 1.42

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.24
Solubility : 0.121 mg/ml ; 0.00057 mol/l
Class : Soluble
Log S (Ali) : -3.25
Solubility : 0.118 mg/ml ; 0.000556 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.22
Solubility : 0.0129 mg/ml ; 0.0000608 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.17

Safety of [ 40276-63-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 40276-63-9 ]

* 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.

  • Upstream synthesis route of [ 40276-63-9 ]
  • Downstream synthetic route of [ 40276-63-9 ]

[ 40276-63-9 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 23450-18-2 ]
  • [ 40276-63-9 ]
Reference: [1] Journal of Organic Chemistry, 2015, vol. 80, # 9, p. 4532 - 4544
[2] Journal of the American Chemical Society, 2017, vol. 139, # 45, p. 16210 - 16221
  • 2
  • [ 121-43-7 ]
  • [ 23450-18-2 ]
  • [ 40276-63-9 ]
Reference: [1] Chemical Communications, 2016, vol. 52, # 44, p. 7138 - 7141
  • 3
  • [ 3433-80-5 ]
  • [ 40276-63-9 ]
Reference: [1] Chemical Communications, 2016, vol. 52, # 44, p. 7138 - 7141
[2] Journal of the American Chemical Society, 2017, vol. 139, # 45, p. 16210 - 16221
  • 4
  • [ 71-43-2 ]
  • [ 40276-63-9 ]
Reference: [1] Chemical Communications, 2016, vol. 52, # 44, p. 7138 - 7141
[2] Journal of the American Chemical Society, 2017, vol. 139, # 45, p. 16210 - 16221
  • 5
  • [ 40276-68-4 ]
  • [ 40276-63-9 ]
Reference: [1] Journal of Organometallic Chemistry, 1973, vol. 47, p. 33 - 38
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