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[ CAS No. 5735-41-1 ] {[proInfo.proName]}

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Chemical Structure| 5735-41-1
Chemical Structure| 5735-41-1
Structure of 5735-41-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 5735-41-1 ]

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Product Details of [ 5735-41-1 ]

CAS No. :5735-41-1 MDL No. :MFCD01075677
Formula : C7H7BO2 Boiling Point : -
Linear Structure Formula :C7H6OB(OH) InChI Key :XOQABDOICLHPIS-UHFFFAOYSA-N
M.W : 133.94 Pubchem ID :403788
Synonyms :

Calculated chemistry of [ 5735-41-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.04
TPSA : 29.46 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) : -6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.93
Log Po/w (WLOGP) : -0.25
Log Po/w (MLOGP) : 0.22
Log Po/w (SILICOS-IT) : 0.32
Consensus Log Po/w : 0.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.7
Solubility : 2.67 mg/ml ; 0.0199 mol/l
Class : Very soluble
Log S (Ali) : -1.13
Solubility : 9.82 mg/ml ; 0.0733 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.84
Solubility : 1.93 mg/ml ; 0.0144 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.8

Safety of [ 5735-41-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 5735-41-1 ]

* 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 [ 5735-41-1 ]

[ 5735-41-1 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 363-52-0 ]
  • [ 5735-41-1 ]
  • C13H9BFO3(1-) [ No CAS ]
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