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[ CAS No. 741709-62-6 ] {[proInfo.proName]}

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Chemical Structure| 741709-62-6
Chemical Structure| 741709-62-6
Structure of 741709-62-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 741709-62-6 ]

CAS No. :741709-62-6 MDL No. :MFCD09607734
Formula : C12H15BN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :SARWEPUHGNIVNJ-UHFFFAOYSA-N
M.W : 230.07 Pubchem ID :45786293
Synonyms :

Calculated chemistry of [ 741709-62-6 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 65.43
TPSA : 55.14 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) : -6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.89
Log Po/w (WLOGP) : 1.25
Log Po/w (MLOGP) : -0.08
Log Po/w (SILICOS-IT) : 1.3
Consensus Log Po/w : 0.87

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.65
Solubility : 0.512 mg/ml ; 0.00223 mol/l
Class : Soluble
Log S (Ali) : -2.67
Solubility : 0.491 mg/ml ; 0.00214 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.72
Solubility : 0.044 mg/ml ; 0.000191 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.84

Safety of [ 741709-62-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 741709-62-6 ]

* 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 [ 741709-62-6 ]
  • Downstream synthetic route of [ 741709-62-6 ]

[ 741709-62-6 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 19235-89-3 ]
  • [ 73183-34-3 ]
  • [ 741709-62-6 ]
Reference: [1] Advanced Synthesis and Catalysis, 2010, vol. 352, # 11-12, p. 2002 - 2010
[2] Patent: WO2015/52264, 2015, A1, . Location in patent: Paragraph 01605; 01606
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