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[ CAS No. 25240-59-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 25240-59-9
Chemical Structure| 25240-59-9
Structure of 25240-59-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 25240-59-9 ]

CAS No. :25240-59-9 MDL No. :MFCD15143603
Formula : C6H13BO3 Boiling Point : -
Linear Structure Formula :- InChI Key :ZZPNDIHOQDQVNU-UHFFFAOYSA-N
M.W : 143.98 Pubchem ID :368290
Synonyms :

Calculated chemistry of [ 25240-59-9 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.06
TPSA : 38.69 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.66
Log Po/w (WLOGP) : 0.57
Log Po/w (MLOGP) : -0.67
Log Po/w (SILICOS-IT) : -0.31
Consensus Log Po/w : 0.05

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.15
Solubility : 10.2 mg/ml ; 0.071 mol/l
Class : Very soluble
Log S (Ali) : -1.05
Solubility : 12.9 mg/ml ; 0.0894 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.88
Solubility : 19.0 mg/ml ; 0.132 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.1

Safety of [ 25240-59-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335-H361 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 25240-59-9 ]

* 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 [ 25240-59-9 ]
  • Downstream synthetic route of [ 25240-59-9 ]

[ 25240-59-9 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 25015-63-8 ]
  • [ 110-83-8 ]
  • [ 25240-59-9 ]
  • [ 110-82-7 ]
  • [ 10221-56-4 ]
  • [ 87100-15-0 ]
  • [ 141091-37-4 ]
Reference: [1] Letters in Organic Chemistry, 2012, vol. 9, # 4, p. 257 - 262
  • 2
  • [ 25015-63-8 ]
  • [ 110-83-8 ]
  • [ 25240-59-9 ]
  • [ 110-82-7 ]
  • [ 10221-56-4 ]
  • [ 87100-15-0 ]
  • [ 141091-37-4 ]
Reference: [1] Letters in Organic Chemistry, 2012, vol. 9, # 4, p. 257 - 262
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