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[ CAS No. 1131912-76-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1131912-76-9
Chemical Structure| 1131912-76-9
Structure of 1131912-76-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1131912-76-9 ]

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Product Details of [ 1131912-76-9 ]

CAS No. :1131912-76-9 MDL No. :MFCD11506065
Formula : C11H21BO3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :NLSMOSUUBUCSPL-UHFFFAOYSA-N
M.W : 212.09 Pubchem ID :42614649
Synonyms :

Calculated chemistry of [ 1131912-76-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 60.9
TPSA : 27.69 ?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) : -6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.84
Log Po/w (WLOGP) : 2.26
Log Po/w (MLOGP) : 0.93
Log Po/w (SILICOS-IT) : 1.34
Consensus Log Po/w : 1.27

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.25
Solubility : 1.2 mg/ml ; 0.00565 mol/l
Class : Soluble
Log S (Ali) : -2.04
Solubility : 1.93 mg/ml ; 0.00908 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.38
Solubility : 0.876 mg/ml ; 0.00413 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.14

Safety of [ 1131912-76-9 ]

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

Application In Synthesis of [ 1131912-76-9 ]

* 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.

  • Downstream synthetic route of [ 1131912-76-9 ]

[ 1131912-76-9 ] Synthesis Path-Downstream   1~18

  • 1
  • [ 25637-16-5 ]
  • [ 73183-34-3 ]
  • [ 1131912-76-9 ]
  • 2
  • [ 142-68-7 ]
  • [ 73183-34-3 ]
  • [ 1131912-76-9 ]
  • [ 1391850-39-7 ]
  • 3
  • [ 1131912-76-9 ]
  • [ 1394939-89-9 ]
  • [ 1394939-90-2 ]
  • 4
  • [ 1131912-76-9 ]
  • 1-bromo-5-cyclopropyloxy-2-methyl-4-nitrobenzene [ No CAS ]
  • C15H19NO4 [ No CAS ]
  • 5
  • [ 1131912-76-9 ]
  • C26H33ClN6O4S [ No CAS ]
  • 6
  • [ 1131912-76-9 ]
  • 2-cyclopropoxy-4-(tetrahydro-2H-pyran)-5-methyl-aniline [ No CAS ]
  • 7
  • [ 824-75-9 ]
  • [ 1131912-76-9 ]
  • C12H14FNO2 [ No CAS ]
  • 9
  • 1,3-dioxoisoindolin-2-yl tetrahydro-2H-pyran-4-carboxylate [ No CAS ]
  • [ 1131912-76-9 ]
  • 11
  • [ 1131912-76-9 ]
  • 3-benzyl-2-bromo-9-methyl-4H,6H-thieno[2,3-e][1,2,4]triazolo[3,4-c][1,4]oxazepine [ No CAS ]
  • 3-benzyl-9-methyl-2-(tetrahydro-2H-pyran-4-yl)-4H,6H-thieno-[2,3-e][1,2,4]triazolo[3,4-c][1,4]oxazepine [ No CAS ]
  • 12
  • 1,3-dioxoisoindolin-2-yl tetrahydro-2H-pyran-4-carboxylate [ No CAS ]
  • [ 73183-34-3 ]
  • [ 1131912-76-9 ]
YieldReaction ConditionsOperation in experiment
32% With triethylamine; for 1h; General procedure: General Procedure B: NHPI ester (1.0 eq., 0.13 mmol) and B2cat2 (40 mg, 1.25 eq., 0.16 mmol) were carefully weighed into a flame-dried 7 mL vial containing a small magnetic stiffer bar. DMAc (1.3 mL, 0.1 M) was added and then the headspace of thevial was purged with a gentle stream of argon for approximately 10 seconds. The vial was tightly sealed and stirred under blue LED iffadiation for 14 h. Pinacol (63 mg, 0.53 mmol, 4 eq.) was dissolved in Et3N (0.45 mL), added to the reaction mixture and stuffed for 1 h. For workup, the reaction mixture was transfeffed into a vial containing EtOAc (15 mL), H20 (3 mL), NH4Cl (saturated aqueous solution, 3 mL). After vigorouslyshaking and allowing the two layers to separate, the top organic layer was carefully removed with a pipette. This was repeated twice more with EtOAc delta mL). The organic layers were combined and concentrated under reduced pressure. The crude residue was directly purified using a short silica gel column to yield the desired boronic ester. Alternative workup: The crude reaction mixture was diluted with Et20 (10 mL) andwashed with NaOH (aqueous, 0.10 M, 6 mL), and then the aqueous layer was extracted with Et20 (10 mL). The combined organic layers were washed with NaOH (aqueous,0.10 M, 6 mL) and water (6 mL), then dried over MgSO4, filtered and concentrated under reduced pressure to yield the desired boronic ester.
  • 14
  • [ 76-09-5 ]
  • [ 13826-27-2 ]
  • 2,4,6-triphenyl-1-(tetrahydro-2H-pyran-4-yl)pyridin-1-ium tetrafluoroborate [ No CAS ]
  • [ 1131912-76-9 ]
  • 15
  • [ 38041-19-9 ]
  • [ 1131912-76-9 ]
  • 17
  • [ 1131912-76-9 ]
  • [ 591-51-5 ]
  • C17H26BO3(1-)*Li(1+) [ No CAS ]
  • 18
  • [ 1131912-76-9 ]
  • methyl 1-((tetrahydro-2H-pyran-4-yl)methyl)cyclobutane-1-carboxylate [ No CAS ]
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