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[ CAS No. 1187190-70-0 ] {[proInfo.proName]}

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Chemical Structure| 1187190-70-0
Chemical Structure| 1187190-70-0
Structure of 1187190-70-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1187190-70-0 ]

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Product Details of [ 1187190-70-0 ]

CAS No. :1187190-70-0 MDL No. :MFCD22393581
Formula : C7H7BO3 Boiling Point : -
Linear Structure Formula :- InChI Key :GEQGETTVGJBBOI-UHFFFAOYSA-N
M.W : 149.94 Pubchem ID :57968699
Synonyms :

Calculated chemistry of [ 1187190-70-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 41.07
TPSA : 49.69 ?2

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) : -6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.58
Log Po/w (WLOGP) : -0.54
Log Po/w (MLOGP) : -0.39
Log Po/w (SILICOS-IT) : -0.21
Consensus Log Po/w : -0.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.54
Solubility : 4.34 mg/ml ; 0.0289 mol/l
Class : Very soluble
Log S (Ali) : -1.2
Solubility : 9.54 mg/ml ; 0.0636 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.28
Solubility : 7.83 mg/ml ; 0.0522 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.74

Safety of [ 1187190-70-0 ]

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

Application In Synthesis of [ 1187190-70-0 ]

* 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 [ 1187190-70-0 ]

[ 1187190-70-0 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 154327-27-2 ]
  • [ 1187190-70-0 ]
  • 5-(5-fluorobenzothiazol-2-oxy)benzo[c][1,2]oxaborol-1(3H)-ol [ No CAS ]
YieldReaction ConditionsOperation in experiment
28% With caesium carbonate; In 1-methyl-pyrrolidin-2-one; at 20℃; Step 3: Dissolve 50 mg of 0.33 mmol of benzo[c][1,2]oxaborolan-1,5(3H)-diol in 5 mL of N-methylpyrrolidine.Then 75 mg, 0.40 mmol of <strong>[154327-27-2]2-chloro-5-fluorobenzothiazole</strong> and 162.9 mg, 0.5 mmol of cesium carbonate were added.The mixture was stirred at room temperature overnight.Then treating the reaction with ammonium chloride,Extracted with ethyl acetate,The organic phase is washed with saturated brine.Dry, concentrated, and the residual liquid is separated and purified by preparative high-performance liquid phase.Obtaining 5-(5-fluorobenzothiazol-2-oxy)benzo[c][1,2]oxaborol-1(3H)-ol,White solid 28 mg, yield 28percent.
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