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Type | HazMat fee for 500 gram (Estimated) |
Excepted Quantity | USD 0.00 |
Limited Quantity | USD 15-60 |
Inaccessible (Haz class 6.1), Domestic | USD 80+ |
Inaccessible (Haz class 6.1), International | USD 150+ |
Accessible (Haz class 3, 4, 5 or 8), Domestic | USD 100+ |
Accessible (Haz class 3, 4, 5 or 8), International | USD 200+ |
Structure of 2217-40-5
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The BI-3802 was designed by Boehringer Ingelheim and could be obtained free of charge through the Boehringer Ingelheim open innovation portal opnMe.com, associated with its negative control.
4.5
*For Research Use Only !
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Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.
Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.
Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.
Search for reports by entering the product batch number.
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CAS No. : | 2217-40-5 |
Formula : | C10H13N |
M.W : | 147.22 |
SMILES Code : | NC1CCCC2=C1C=CC=C2 |
MDL No. : | MFCD00001740 |
InChI Key : | JRZGPXSSNPTNMA-UHFFFAOYSA-N |
Pubchem ID : | 18066 |
GHS Pictogram: |
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Signal Word: | Danger |
Hazard Statements: | H314 |
Precautionary Statements: | P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P260-P264-P280-P305+P351+P338-P405-P501 |
Class: | 8 |
UN#: | 2735 |
Packing Group: | Ⅲ |
Num. heavy atoms | 11 |
Num. arom. heavy atoms | 6 |
Fraction Csp3 | 0.4 |
Num. rotatable bonds | 0 |
Num. H-bond acceptors | 1.0 |
Num. H-bond donors | 1.0 |
Molar Refractivity | 46.58 |
TPSA ? Topological Polar Surface Area: Calculated from |
26.02 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
1.85 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
1.72 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
1.7 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
2.1 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
2.23 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
1.92 |
Log S (ESOL):? ESOL: Topological method implemented from |
-2.24 |
Solubility | 0.847 mg/ml ; 0.00575 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (Ali)? Ali: Topological method implemented from |
-1.88 |
Solubility | 1.93 mg/ml ; 0.0131 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-2.9 |
Solubility | 0.187 mg/ml ; 0.00127 mol/l |
Class? Solubility class: Log S scale |
Soluble |
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 |
-5.98 cm/s |
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 |
2.0 |
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat |
0.55 |
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) |
1.84 |
* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
30% | Preparation of 2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propane-1-sulfonic acid (Compound JZ); A solution of 3-chloro-2-hydroxy-1-propanesulfonic acid, sodium salt (2 g, 10 mmol) in water (9.75 mL total volume) was added over 8 hours to a mixture of 1,2,3,4-tetrahydro-1-nahtylamine (2 g, 13.6 mmol), water (10 mL) and 1,4-dioxane (4 mL) at 40 C. The mixture was stirred at this temperature for another 18 hours after the end of the addition. The reaction was not completed. The mixture was heated for 2 hours at reflux. The mixture was diluted with water (10 mL) and 50% w/w NaOH (0.25 mL) was added. The reaction mixture was extracted with chloroform (2×25 mL). It was then concentrated to a thick oil. The solution was applied on a Dowex 50 W 8 column (100 g). The fractions containing the product were concentrated, treated with activated charcoal (no effect) and freeze-dried. The desired material was obtained as a glassy solid (0.85 g, 3 mmol, 30%). The 1H and 13C NMR and MS were consistent with the structure. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With pyridoxal 5'-phosphate; recombinant ω-transaminase from Burkholderia vietnamiensis G4; In aq. buffer; at 37℃; for 12h;pH 7.4;Resolution of racemate; Enzymatic reaction; | General procedure: Racemic amine (10 mM, Table 4) was mixed with glyoxylate (10 mM) in 1 ml of phosphate buffer (100 mM, pH 7.4) containing PLP (20 μM). The reaction was started by adding 0.8 mg/ml of HBV-ω-TA, and the mixture was incubated at 37 C for 12 h. The amount and ee value of the residual amino donor were determined according to Section 2.10. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
60% | With triethylamine; In isopropyl alcohol; at 60℃; for 20h;Inert atmosphere; | To a solution of <strong>[98556-31-1]4-chloro-6-iodoquinazoline</strong> (500 mg, 1.7 mmol) and 1,2,3,4- tetrahydronaphthalen-1-amine (252 mg, 1.7 mmol) in isopropyl alcohol (30 mL) was added triethylamine (0.7 mL, 5.0 mmol). The resulting solution was heated to 60 C under nitrogen for 20 h. LC-MS analysis showed completed consumption of starting material. The mixture was cooled down and excess isopropyl alcohol was removed by rotary evaporation. The residue was purified by Prep-HPLC to give A28-001 as a yellow solid (400 mg, yield:60%). LC-MS 402 (M+H), purity 100% (UV 214 nm); ‘H NMR (400 MHz, DMSO-d6) ö8.82 (d, J = 2.0 Hz, 1H), 8.62 (d, J = 8.0 Hz, 1 H), 8.53 (s, 1 H), 8.02 (d, J = 8.8 Hz, 1 H),7.48 (d, J = 8.8 Hz, 1 H), 5.73-5.70 (m, 1 H), 2.84-2.8 1 (m, 2 H), 2.03-1.90 (m, 4 H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
71.4% | General procedure: To a magnetically stirred suspension of the carboxylic acid derivative1d or 3d (1.6 mmol) in anhydrous DMF were successivelyadded tributylamine (Hunig's base) (6 equiv.) and N,N,N0,N'-Tetramethyl-O-(1H-benzotriazol-1-yl) uronium hexafluorophosphate(HBTU) (1.2 equiv.). The mixture was allowed to stir at room temperaturefor 30 min. The appropriate amine (1.2 equiv.) was thenadded, and the solutionwas stirred at room temperature for 4e5 h.The mixture was diluted with EtOAc, washed with aqueousNaHCO3 solution, 1 N HCl and brine, dried over anhydrous MgSO4and concentrated to give a crude resin. The crude product wasfurther purified using column chromatography. |
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