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[ CAS No. 1002334-13-5 ] {[proInfo.proName]}

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Chemical Structure| 1002334-13-5
Chemical Structure| 1002334-13-5
Structure of 1002334-13-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1002334-13-5 ]

CAS No. :1002334-13-5 MDL No. :MFCD16659786
Formula : C15H19BN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :UBYYGXCGPBWGKO-UHFFFAOYSA-N
M.W : 270.13 Pubchem ID :70700444
Synonyms :

Calculated chemistry of [ 1002334-13-5 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.4
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 80.04
TPSA : 36.28 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) : -5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.91
Log Po/w (WLOGP) : 2.17
Log Po/w (MLOGP) : 1.67
Log Po/w (SILICOS-IT) : 1.38
Consensus Log Po/w : 1.62

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.62
Solubility : 0.0643 mg/ml ; 0.000238 mol/l
Class : Soluble
Log S (Ali) : -3.33
Solubility : 0.126 mg/ml ; 0.000465 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.53
Solubility : 0.00805 mg/ml ; 0.0000298 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.03

Safety of [ 1002334-13-5 ]

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 [ 1002334-13-5 ]

* 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 [ 1002334-13-5 ]
  • Downstream synthetic route of [ 1002334-13-5 ]

[ 1002334-13-5 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 508191-77-3 ]
  • [ 347389-74-6 ]
  • [ 1002334-13-5 ]
  • [ 1002334-12-4 ]
Reference: [1] Journal of the American Chemical Society, 2009, vol. 131, p. 7762 - 7769
[2] Angewandte Chemie - International Edition, 2007, vol. 46, # 45, p. 8656 - 8658
[3] Journal of the American Chemical Society, 2009, vol. 131, p. 7762 - 7769
  • 2
  • [ 347389-74-6 ]
  • [ 1002334-13-5 ]
  • [ 1002334-12-4 ]
Reference: [1] Angewandte Chemie - International Edition, 2007, vol. 46, # 45, p. 8656 - 8658
  • 3
  • [ 508191-77-3 ]
  • [ 347389-74-6 ]
  • [ 1002334-13-5 ]
  • [ 1002334-12-4 ]
Reference: [1] Journal of the American Chemical Society, 2009, vol. 131, p. 7762 - 7769
[2] Angewandte Chemie - International Edition, 2007, vol. 46, # 45, p. 8656 - 8658
[3] Journal of the American Chemical Society, 2009, vol. 131, p. 7762 - 7769
  • 4
  • [ 347389-74-6 ]
  • [ 1002334-13-5 ]
  • [ 1002334-12-4 ]
Reference: [1] Angewandte Chemie - International Edition, 2007, vol. 46, # 45, p. 8656 - 8658
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