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[ CAS No. 480424-70-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 480424-70-2
Chemical Structure| 480424-70-2
Structure of 480424-70-2 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 480424-70-2 ]

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Product Details of [ 480424-70-2 ]

CAS No. :480424-70-2 MDL No. :MFCD03453060
Formula : C14H19BO4 Boiling Point : -
Linear Structure Formula :- InChI Key :KHBAJCWEQNVCSN-UHFFFAOYSA-N
M.W : 262.11 Pubchem ID :2774004
Synonyms :

Calculated chemistry of [ 480424-70-2 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 74.42
TPSA : 44.76 Ų

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) : -6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.66
Log Po/w (WLOGP) : 1.91
Log Po/w (MLOGP) : 1.54
Log Po/w (SILICOS-IT) : 1.77
Consensus Log Po/w : 1.58

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.18
Solubility : 0.175 mg/ml ; 0.000666 mol/l
Class : Soluble
Log S (Ali) : -3.25
Solubility : 0.147 mg/ml ; 0.00056 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.08
Solubility : 0.022 mg/ml ; 0.0000839 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.93

Safety of [ 480424-70-2 ]

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

Application In Synthesis of [ 480424-70-2 ]

* 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 [ 480424-70-2 ]
  • Downstream synthetic route of [ 480424-70-2 ]

[ 480424-70-2 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 73183-34-3 ]
  • [ 480424-70-2 ]
Reference: [1] Organic Letters, 2003, vol. 5, # 24, p. 4635 - 4638
  • 2
  • [ 50910-13-9 ]
  • [ 73183-34-3 ]
  • [ 480424-70-2 ]
Reference: [1] Organic Letters, 2016, vol. 18, # 11, p. 2758 - 2761
  • 3
  • [ 13871-68-6 ]
  • [ 73183-34-3 ]
  • [ 480424-70-2 ]
Reference: [1] Angewandte Chemie - International Edition, 2010, vol. 49, # 10, p. 1846 - 1849
[2] Angewandte Chemie - International Edition, 2010, vol. 49, # 10, p. 1846 - 1849
  • 4
  • [ 122-79-2 ]
  • [ 25015-63-8 ]
  • [ 480424-69-9 ]
  • [ 480424-68-8 ]
  • [ 480424-70-2 ]
Reference: [1] Organic Letters, 2010, vol. 12, # 18, p. 3978 - 3981
  • 5
  • [ 1073-72-9 ]
  • [ 480424-70-2 ]
Reference: [1] Organic Letters, 2016, vol. 18, # 11, p. 2758 - 2761
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