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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+ |
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Accessible (Haz class 3, 4, 5 or 8), International | USD 200+ |
Structure of 27143-07-3
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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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CAS No. : | 27143-07-3 |
Formula : | C11H13ClN2O3 |
M.W : | 256.69 |
SMILES Code : | O=C(OCC)/C(Cl)=N/NC1=CC=C(OC)C=C1 |
MDL No. : | MFCD02852962 |
GHS Pictogram: |
![]() ![]() |
Signal Word: | Danger |
Hazard Statements: | H301-H311-H331-H341 |
Precautionary Statements: | P201-P202-P261-P264-P270-P271-P280-P302+P352-P304+P340-P308+P313-P310-P330-P361-P403+P233-P405-P501 |
Class: | 6.1 |
UN#: | 2811 |
Packing Group: | Ⅲ |
Num. heavy atoms | 17 |
Num. arom. heavy atoms | 6 |
Fraction Csp3 | 0.27 |
Num. rotatable bonds | 6 |
Num. H-bond acceptors | 4.0 |
Num. H-bond donors | 1.0 |
Molar Refractivity | 66.43 |
TPSA ? Topological Polar Surface Area: Calculated from |
59.92 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
2.73 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
4.1 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
2.03 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
1.56 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
2.08 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
2.5 |
Log S (ESOL):? ESOL: Topological method implemented from |
-3.88 |
Solubility | 0.0339 mg/ml ; 0.000132 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (Ali)? Ali: Topological method implemented from |
-5.06 |
Solubility | 0.00221 mg/ml ; 0.00000863 mol/l |
Class? Solubility class: Log S scale |
Moderately soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-3.77 |
Solubility | 0.0435 mg/ml ; 0.000169 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) |
Yes |
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) |
Yes |
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 |
-4.95 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 |
0.0 |
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 |
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) |
2.64 |
* 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 |
---|---|---|
With triethylamine; In water; toluene; at 20 - 100℃; | Example 3; The starting hydrazone (6.5 kg) and tetrahydropyridone (6.0 kg) were charged to a 50 gal glass-lined reactor. To the reactor was added toluene (44.9 kg), and the batch was heated to 90° C. Triethylamine (7.2 kg) was charged to the reactor from a pressure cylinder over 90 minutes, maintaining the batch temperature below 100° C. After the addition, the transfer line was flushed with toluene (1 kg). The reaction mass was mixed at 90° C. for two hours and then cooled to 40° C. for sampling. Purified water (11 L) was added keeping the temperature above 35° C. (5 min). The reaction mixture was cooled to 20° C. over two hours and stirred at 20° C. overnight. The reaction mixture was centrifuged (20 min). To the reactor was charged 42 L of purified water and this water was discharged to the centrifuge. Two distinct liquid layers were observed in the centrate, indicating that the cake had not been fully deliquored. Isopropanol (9.5 kg) was charged to the reactor and then to the centrifuge. This centrate contained two layers as well. The wet cake (10.6 kg) was transferred to drying trays covered with FEP liners. The cake was dried at 50° C. for 33.5 hours to give 9.2 kg of dried product. |
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