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[ CAS No. 171364-82-2 ] {[proInfo.proName]}

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Chemical Structure| 171364-82-2
Chemical Structure| 171364-82-2
Structure of 171364-82-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 171364-82-2 ]

CAS No. :171364-82-2 MDL No. :MFCD03093897
Formula : C13H16BNO2 Boiling Point : -
Linear Structure Formula :NCC6H4B(OC(CH3)2C(CH3)2O) InChI Key :HOPDTPGXBZCBNP-UHFFFAOYSA-N
M.W : 229.08 Pubchem ID :2734625
Synonyms :

Calculated chemistry of [ 171364-82-2 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.46
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 67.63
TPSA : 42.25 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 : Yes
Log Kp (skin permeation) : -5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.63
Log Po/w (WLOGP) : 1.86
Log Po/w (MLOGP) : 1.05
Log Po/w (SILICOS-IT) : 1.84
Consensus Log Po/w : 1.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.11
Solubility : 0.177 mg/ml ; 0.000772 mol/l
Class : Soluble
Log S (Ali) : -3.17
Solubility : 0.156 mg/ml ; 0.00068 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.09
Solubility : 0.0186 mg/ml ; 0.0000813 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.9

Safety of [ 171364-82-2 ]

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 [ 171364-82-2 ]

* 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 [ 171364-82-2 ]
  • Downstream synthetic route of [ 171364-82-2 ]

[ 171364-82-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 100-47-0 ]
  • [ 25015-63-8 ]
  • [ 171364-82-2 ]
  • [ 214360-46-0 ]
Reference: [1] Journal of the American Chemical Society, 2005, vol. 127, # 30, p. 10539 - 10544
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