Cat.NO.:A200376 Purity:98%
Product Details of [ 1004538-33-3 ]
CAS No. : | 1004538-33-3 |
Formula : |
C11H22N2O2 |
M.W : |
214.30
|
SMILES Code : | CN([C@H]1CN(C(OC(C)(C)C)=O)CC1)C |
MDL No. : | MFCD11053517 |
InChI Key : | SOFNSBHMEVBTNR-SECBINFHSA-N |
Pubchem ID : | 50999107 |
Safety of [ 1004538-33-3 ]
GHS Pictogram: | ![]() |
Signal Word: | Warning |
Hazard Statements: | H302-H315-H319-H335 |
Precautionary Statements: | P261-P305+P351+P338 |
Computational Chemistry of [ 1004538-33-3 ] Show Less
Physicochemical Properties
Num. heavy atoms | 15 |
Num. arom. heavy atoms | 0 |
Fraction Csp3 | 0.91 |
Num. rotatable bonds | 4 |
Num. H-bond acceptors | 3.0 |
Num. H-bond donors | 0.0 |
Molar Refractivity | 64.3 |
TPSA ?
Topological Polar Surface Area: Calculated from |
32.78 Ų |
Lipophilicity
Log Po/w (iLOGP)?
iLOGP: in-house physics-based method implemented from |
2.98 |
Log Po/w (XLOGP3)?
XLOGP3: Atomistic and knowledge-based method calculated by |
1.35 |
Log Po/w (WLOGP)?
WLOGP: Atomistic method implemented from |
1.18 |
Log Po/w (MLOGP)?
MLOGP: Topological method implemented from |
1.15 |
Log Po/w (SILICOS-IT)?
SILICOS-IT: Hybrid fragmental/topological method calculated by |
0.41 |
Consensus Log Po/w?
Consensus Log Po/w: Average of all five predictions |
1.42 |
Water Solubility
Log S (ESOL):?
ESOL: Topological method implemented from |
-1.76 |
Solubility | 3.77 mg/ml ; 0.0176 mol/l |
Class?
Solubility class: Log S scale |
Very soluble |
Log S (Ali)?
Ali: Topological method implemented from |
-1.64 |
Solubility | 4.9 mg/ml ; 0.0229 mol/l |
Class?
Solubility class: Log S scale |
Very soluble |
Log S (SILICOS-IT)?
SILICOS-IT: Fragmental method calculated by |
-1.11 |
Solubility | 16.5 mg/ml ; 0.0771 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) |
No |
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 |
-6.65 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 |
0.0 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) |
2.86 |
Application In Synthesis of [ 1004538-33-3 ]
* 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.
- Upstream synthesis route of [ 1004538-33-3 ]
[ 1004538-33-3 ] Synthesis Path-Upstream 1~2
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
95% | With sodium hydroxide; water In toluene | Step 9-2: Production of (R)-1-(tert-butoxycarbonyl)-3-dimethylaminopyrrolidine To 1.25 g of (R)-1-(tert-butoxycarbonyl)-3-dimethylaminopyrrolidine hydrochloric acid salt (chemical purity: 99.9 areapercent) obtained in the step 9-1 were added 2.46 g of a 23percent by weight brine, 5.03 g of toluene and 738 mg of a 30percent by weight aqueous sodium hydroxide solution, and the mixture was stirred. After conducting liquid separation, the organic layer was concentrated. Then vacuum drying was carried out to give the title compound as 999 mg of a colorless and transparent liquid (chemical purity: 99.5 areapercent, yield 95percent). 1H-NMR (CDCl3): d (ppm) 1.46 (s, 9H), 1.74 (m, 1H), 2.05 (m, 1H), 2.24 (s, 6H), 2.63 (m, 1H), 3.05 (m, 1H), 3.27 (m, 1H), 3.45-3.69 (m, 2H) |
[1] Patent: EP2050735, 2009, A1, . Location in patent: Page/Page column 21-22.
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