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[ CAS No. 269409-97-4 ] {[proInfo.proName]}

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Chemical Structure| 269409-97-4
Chemical Structure| 269409-97-4
Structure of 269409-97-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 269409-97-4 ]

CAS No. :269409-97-4 MDL No. :MFCD02093754
Formula : C12H17BO3 Boiling Point : -
Linear Structure Formula :HOC6H4BC2O2(CH3)4 InChI Key :VLROJECCXBBKPZ-UHFFFAOYSA-N
M.W : 220.07 Pubchem ID :2734622
Synonyms :

Calculated chemistry of [ 269409-97-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 64.94
TPSA : 38.69 ?2

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 : No
Log Kp (skin permeation) : -5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.55
Log Po/w (WLOGP) : 1.69
Log Po/w (MLOGP) : 1.13
Log Po/w (SILICOS-IT) : 1.35
Consensus Log Po/w : 1.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.02
Solubility : 0.209 mg/ml ; 0.00095 mol/l
Class : Soluble
Log S (Ali) : -3.01
Solubility : 0.215 mg/ml ; 0.000978 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.43
Solubility : 0.082 mg/ml ; 0.000372 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.89

Safety of [ 269409-97-4 ]

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

Application In Synthesis of [ 269409-97-4 ]

* 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.

  • Downstream synthetic route of [ 269409-97-4 ]

[ 269409-97-4 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 6287-82-7 ]
  • [ 269409-97-4 ]
  • [ 163494-26-6 ]
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