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[ CAS No. 214360-66-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 214360-66-4
Chemical Structure| 214360-66-4
Structure of 214360-66-4 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 214360-66-4 ]

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Product Details of [ 214360-66-4 ]

CAS No. :214360-66-4 MDL No. :MFCD05663843
Formula : C16H25BO2 Boiling Point : -
Linear Structure Formula :- InChI Key :SAWJXFQIAPLBEA-UHFFFAOYSA-N
M.W : 260.18 Pubchem ID :2757248
Synonyms :

Calculated chemistry of [ 214360-66-4 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.62
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 82.19
TPSA : 18.46 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.64 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 4.58
Log Po/w (WLOGP) : 3.28
Log Po/w (MLOGP) : 2.79
Log Po/w (SILICOS-IT) : 3.13
Consensus Log Po/w : 2.75

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.44
Solubility : 0.00944 mg/ml ; 0.0000363 mol/l
Class : Moderately soluble
Log S (Ali) : -4.69
Solubility : 0.00529 mg/ml ; 0.0000203 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.21
Solubility : 0.0016 mg/ml ; 0.00000617 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.07

Safety of [ 214360-66-4 ]

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 [ 214360-66-4 ]

* 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.

  • Upstream synthesis route of [ 214360-66-4 ]
  • Downstream synthetic route of [ 214360-66-4 ]

[ 214360-66-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 214360-66-4 ]
  • [ 3972-65-4 ]
Reference: [1] Synthesis, 2005, # 4, p. 547 - 550
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