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[ CAS No. 397843-58-2 ] {[proInfo.proName]}

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Chemical Structure| 397843-58-2
Chemical Structure| 397843-58-2
Structure of 397843-58-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 397843-58-2 ]

CAS No. :397843-58-2 MDL No. :MFCD08060623
Formula : C11H16BNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :VTSDPGUSDVMXDN-UHFFFAOYSA-N
M.W : 221.06 Pubchem ID :11031409
Synonyms :

Calculated chemistry of [ 397843-58-2 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.45
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 66.24
TPSA : 52.93 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.29
Log Po/w (WLOGP) : -1.33
Log Po/w (MLOGP) : -0.27
Log Po/w (SILICOS-IT) : -0.35
Consensus Log Po/w : -0.33

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.47
Solubility : 7.44 mg/ml ; 0.0337 mol/l
Class : Very soluble
Log S (Ali) : -0.96
Solubility : 24.0 mg/ml ; 0.109 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.89
Solubility : 2.87 mg/ml ; 0.013 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.94

Safety of [ 397843-58-2 ]

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 [ 397843-58-2 ]

* 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 [ 397843-58-2 ]
  • Downstream synthetic route of [ 397843-58-2 ]

[ 397843-58-2 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 110-91-8 ]
  • [ 51323-43-4 ]
  • [ 397843-58-2 ]
Reference: [1] Journal of Organic Chemistry, 2002, vol. 67, # 1, p. 3 - 15
  • 2
  • [ 1025113-70-5 ]
  • [ 397843-58-2 ]
Reference: [1] Journal of Organic Chemistry, 2009, vol. 74, # 19, p. 7364 - 7369
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