Structure of 33537-99-4
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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.
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CAS No. : | 33537-99-4 |
Formula : | C9H10ClN |
M.W : | 167.64 |
SMILES Code : | ClC1=CC2=C(CNCC2)C=C1 |
MDL No. : | MFCD06739156 |
InChI Key : | NSURINBXOVVUNR-UHFFFAOYSA-N |
Pubchem ID : | 11789594 |
GHS Pictogram: |
![]() |
Signal Word: | Warning |
Hazard Statements: | H302 |
Precautionary Statements: | P264-P270-P301+P312-P330-P501 |
Num. heavy atoms | 11 |
Num. arom. heavy atoms | 6 |
Fraction Csp3 | 0.33 |
Num. rotatable bonds | 0 |
Num. H-bond acceptors | 1.0 |
Num. H-bond donors | 1.0 |
Molar Refractivity | 50.79 |
TPSA ? Topological Polar Surface Area: Calculated from |
12.03 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
2.14 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
1.95 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
1.45 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
2.37 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
3.08 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
2.2 |
Log S (ESOL):? ESOL: Topological method implemented from |
-2.51 |
Solubility | 0.516 mg/ml ; 0.00308 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (Ali)? Ali: Topological method implemented from |
-1.83 |
Solubility | 2.49 mg/ml ; 0.0149 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-3.89 |
Solubility | 0.0217 mg/ml ; 0.00013 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 |
-5.94 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) |
1.41 |
* 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 |
---|---|---|
Elemental Analysis Found Carbon 58.1%, hydrogen 4.8%, nitrogen 10.6% (Calc. for C25H25ClN4O3S.0.25CH2Cl2 Carbon 58.5%, hydrogen 4.96%, nitrogen 10.8%). The 6-Chloro-1,2,3,4-tetrahydroisoquinoline may be prepared as follows: |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogen bromide; In acetic acid; | iii) Part of the product from ii) above (2.20 g, 6.8 mmol) was heated at 75 C. with phenol (2.25 g) and 45% w/w hydrobromic acid in glacial acetic acid (30 ml) for three hours. The reaction mixture was cooled to room temperature then poured onto a mixture of ice and dichloromethane. The aqueous layer was adjusted to pH 14 with 6N sodium hydroxide solution and extracted with dichloromethane (4*100 ml). The dichloromethane layers were combined then dried over magnesium sulphate, filtered and concentrated in vacuo. The crude product was subjected to chromatography (SiO2: 1-10% methanol/dichloromethane) to yield 6-chloro-1,2,3,4-tetrahydroisoquinoline as a colourless oil (558.1 mg); NMR Spectrum 2.66 (t, 2H), 2.88 (q, 2H), 3.78 (s, 2H), 6.98 to 7.13 (m, 3H, Ar H's); Mass Spectrum 168 (M+H)+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
To a stirring solution of 23 (1 mmol, 200mg) in dichloromethane and triethylamine15 (2mmol, 0.3ml) at room temperature was added N-bromosuccinimide (1.1rhmol,200mg). The reaction mixture was stirred at room temperature for 30min. Then2.0 M NaOH aqueous solution was added and the reaction mixture was stirred atrt for another 1 h. The reaction mixture as extracted with DCM. The combinedorganic layer was over MgS04 . The solvent was removed in vacuo. The crude20 product 24 was used in the next step without further purification | ||
[0232] To a stirring solution of 23 (1 mmol, 200mg) in dichloromethane and triethylamine (2mmol, 0.3ml) at roomtemperature was added N-bromosuccinimide (1.1mmol, 200mg). The reaction mixture was stirred at room temperaturefor 30min. Then 2.0 M NaOH aqueous solution was added and the reaction mixture was stirred at rt for another 1 h. Thereaction mixture as extracted with DCM. The combined organic layer was over MgSO4. The solvent was removed invacuo. The crude product 24 was used in the next step without further purification. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
40% | In acetonitrile; at 20℃; | General procedure: 1,2,3,4-Tetrahydro-isoquinoline(1g, 7.5 mmol) was dissolved in 5 mL of anhydrous acetonitrile. Then to thissolution was slowly added 2-chloro- or 2-bromo-benzyl compound (7.5 mmol) and the reaction was carried out overnight at room temperature. The solvent wasremoved under reduced pressure. The residue was resuspended in 1 ml of DMSO andpurified using C18 flash chromatography as described above. |
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