Cat.NO.:A271129 Purity:98%
Product Details of [ 1007110-53-3 ]
CAS No. : | 1007110-53-3 |
Formula : |
C11H19BN2O2 |
M.W : |
222.09
|
SMILES Code : | CC1(C)C(C)(C)OB(C2=CC=NN2CC)O1 |
MDL No. : | MFCD16659009 |
InChI Key : | PKJCXHILXIEALN-UHFFFAOYSA-N |
Pubchem ID : | 53217252 |
Safety of [ 1007110-53-3 ]
GHS Pictogram: | ![]() |
Signal Word: | Warning |
Hazard Statements: | H302-H315-H319-H335 |
Precautionary Statements: | P261-P305+P351+P338 |
Computational Chemistry of [ 1007110-53-3 ] Show Less
Physicochemical Properties
Num. heavy atoms | 16 |
Num. arom. heavy atoms | 5 |
Fraction Csp3 | 0.73 |
Num. rotatable bonds | 2 |
Num. H-bond acceptors | 3.0 |
Num. H-bond donors | 0.0 |
Molar Refractivity | 64.77 |
TPSA ?
Topological Polar Surface Area: Calculated from |
36.28 Ų |
Lipophilicity
Log Po/w (iLOGP)?
iLOGP: in-house physics-based method implemented from |
0.0 |
Log Po/w (XLOGP3)?
XLOGP3: Atomistic and knowledge-based method calculated by |
1.56 |
Log Po/w (WLOGP)?
WLOGP: Atomistic method implemented from |
1.2 |
Log Po/w (MLOGP)?
MLOGP: Topological method implemented from |
0.59 |
Log Po/w (SILICOS-IT)?
SILICOS-IT: Hybrid fragmental/topological method calculated by |
0.63 |
Consensus Log Po/w?
Consensus Log Po/w: Average of all five predictions |
0.8 |
Water Solubility
Log S (ESOL):?
ESOL: Topological method implemented from |
-2.3 |
Solubility | 1.12 mg/ml ; 0.00502 mol/l |
Class?
Solubility class: Log S scale |
Soluble |
Log S (Ali)?
Ali: Topological method implemented from |
-1.93 |
Solubility | 2.6 mg/ml ; 0.0117 mol/l |
Class?
Solubility class: Log S scale |
Very soluble |
Log S (SILICOS-IT)?
SILICOS-IT: Fragmental method calculated by |
-2.81 |
Solubility | 0.346 mg/ml ; 0.00156 mol/l |
Class?
Solubility class: Log S scale |
Soluble |
Pharmacokinetics
GI absorption?
Gatrointestinal absorption: according to the white of the BOILED-Egg |
High |
BBB permeant?
BBB permeation: according to the yolk of the BOILED-Egg |
Yes |
P-gp substrate?
P-glycoprotein substrate: SVM model built on 1033 molecules (training set) |
Yes |
CYP1A2 inhibitor?
Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) |
No |
CYP2C19 inhibitor?
Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) |
No |
CYP2C9 inhibitor?
Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) |
No |
CYP2D6 inhibitor?
Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) |
No |
CYP3A4 inhibitor?
Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) |
No |
Log Kp (skin permeation)?
Skin permeation: QSPR model implemented from |
-6.55 cm/s |
Druglikeness
Lipinski?
Lipinski (Pfizer) filter: implemented from |
0.0 |
Ghose?
Ghose filter: implemented from |
None |
Veber?
Veber (GSK) filter: implemented from |
0.0 |
Egan?
Egan (Pharmacia) filter: implemented from |
0.0 |
Muegge?
Muegge (Bayer) filter: implemented from |
0.0 |
Bioavailability Score?
Abbott Bioavailability Score: Probability of F > 10% in rat |
0.55 |
Medicinal Chemistry
PAINS?
Pan Assay Interference Structures: implemented from |
0.0 alert |
Brenk?
Structural Alert: implemented from |
1.0 alert: heavy_metal |
Leadlikeness?
Leadlikeness: implemented from |
No; 1 violation:MW<1.0 |
Synthetic accessibility?
Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) |
3.16 |
Application In Synthesis of [ 1007110-53-3 ]
* 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 [ 1007110-53-3 ]
[ 1007110-53-3 ] Synthesis Path-Downstream 1~1
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
66% | With potassium carbonate;tetrakis(triphenylphosphine) palladium(0); In 1,4-dioxane; water; at 70℃; for 2h; | To a solution of <strong>[62224-16-2]methyl 4-bromo-2-thiophenecarboxylate</strong> (1.0 g, 4.52 mmol) in dioxane/H2O (5:1 , 6 mL) was added K2CO3 (1.86 g, 13.5 mmol), tetrakistriphenylphosphine Pd(O) (260 mg, 0.23 mmol) and 1 -ethyl-5-(4, 4,5,5- tetramethyl-1 ,3,2-dioxaborolan-2-yl)-1 /-/-pyrazole(1.3 g, 5.85 mmol). The reaction mixture was heated to 70 C in a sealed tube. After 2h, the reaction mixture was concentrated under vacuum and purified on silica (hex/EtOAc, 20-40%) to afford methyl 4-(1 -ethyl-1 H-pyrazol-5-yl)-2-thiophenecarboxylate (0.7 g, 66%) as a light yellow solid: LC-MS (ES) m/z = 237 (M+H)+.To a solution of the above compound (0.5 g, 2.11 mmol) in THF (10 mL) was added NCS (0.364g, 2.74 mmol). The reaction mixture was heated to 70 C under nitrogen. After 2h, the reaction mixture was concentrated under vacuum and purified on silica (Hexanes/EtOAc, 10-20%) to afford the title compound (0.45 g, 78%) as a light yellow solid: LC-MS (ES) m/z 271 (M+H)+. |
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