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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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Structure of 589-92-4
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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.
4.5
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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.
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. : | 589-92-4 |
Formula : | C7H12O |
M.W : | 112.17 |
SMILES Code : | O=C1CCC(C)CC1 |
MDL No. : | MFCD00001643 |
InChI Key : | VGVHNLRUAMRIEW-UHFFFAOYSA-N |
Pubchem ID : | 11525 |
GHS Pictogram: |
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Signal Word: | Danger |
Hazard Statements: | H225-H302 |
Precautionary Statements: | P305+P351+P338 |
Class: | 3 |
UN#: | 1224 |
Packing Group: | Ⅲ |
Num. heavy atoms | 8 |
Num. arom. heavy atoms | 0 |
Fraction Csp3 | 0.86 |
Num. rotatable bonds | 0 |
Num. H-bond acceptors | 1.0 |
Num. H-bond donors | 0.0 |
Molar Refractivity | 33.85 |
TPSA ? Topological Polar Surface Area: Calculated from |
17.07 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
1.76 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
1.38 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
1.77 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
1.35 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
2.15 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
1.68 |
Log S (ESOL):? ESOL: Topological method implemented from |
-1.4 |
Solubility | 4.42 mg/ml ; 0.0394 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (Ali)? Ali: Topological method implemented from |
-1.34 |
Solubility | 5.11 mg/ml ; 0.0455 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-1.53 |
Solubility | 3.3 mg/ml ; 0.0294 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 |
-6.0 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) |
1.42 |
* 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 |
---|---|---|
In water; acetic acid; | Production Example 18 Methyl 6-methyl-9H-carbazole-1-carboxylate STR27 A suspension of 2.0 g (10.6 mmol) of <strong>[33906-30-8]2-hydrazinobenzoic acid hydrochloride</strong> in acetic acid (20 ml) was slowly boiled under stirring and 1.2 ml (9.8 mmol) of 4-methylcyclohexanone was dropped thereinto. The obtained mixture was heated under reflux for 8 hours and then allowed to cool. After adding water, the precipitate thus formed was recovered by filtration, washed with water and dried to thereby give 1.96 g of 6-methyl-5,6,7,8-tetrahydro-9H-carbazole-1-carboxylic acid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
72% | With sodium hydroxide; In ethanol; at 5 - 27℃; | General procedure: The a,b-unsaturated carbonyl-based cyclohexanone compoundswere synthesized using direct coupling method as reportedpreviously28,37 (Table 2). The ketones were reacted with suitablearomatic aldehyde at molar ratio 1:2 using base-catalyzed claisen-schmidt condensation to synthesize 21 new compounds (3a?3u). Characterization data of only three compounds (3c, 3f, 3o)was reported previously.37 The flow diagram for the synthesis ofa,b-unsaturated carbonyl-based compounds is shown in Scheme 1.The ketone (10 mmol, 1 equiv) and aromatic aldehyde (20 mmol,2 equiv) were mixed in round bottom flask using 25 mL ethanolat 5 C. 40percent sodium hydroxide solution (in ethanol) was added tothis solution. The mixture was stirred for 1?24 h at 27 C. The precipitateappearance and color variation indicated product formation.The reaction was monitored using TLC while acidified icewas added to stop it when completed. Recrystallization and/or columnchromatography were used to isolate the compounds. 4.3.5 2,6-Bis-(2-chloro-3,4-dimethoxy-benzylidene)-4-methyl-cyclohexanone (3e) Yield: 72percent; Mp: 109-110 °C; 1H NMR (500 MHz, CDCl3) delta: 7.79 (s, 2H), 6.95 (d, J = 8 Hz, 2H), 6.51 (d, J = 8 Hz, 2H), 3.82 (s, 12H), 2.05 (d, J = 8.5 Hz, 4H), 1.70 (m, H); 1.14 (d, J = 8.5 Hz, 3H); 13C NMR (500 MHz, CDCl3) delta: 185.9, 150.4, 147.1, 146.2, 145.7, 133.1, 129.7, 108.0, 99.1, 56.0, 55.2, 31.0, 29.2, 21.2; HRMS (ESI) m/z: 478.38 [M+H]+, Microanalysis calculated for C25H26Cl2O5 (477.38): C, 62.90; H, 5.49. Found: C, 62.97; H, 5.55. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
69% | With sodium hydroxide; In ethanol; at 5 - 27℃; | General procedure: New a, b-unsaturated carbonyl-based compounds (5a-g and 6au)were synthesized using direct coupling technique [40] (Scheme 1). The reaction was carried out using base-catalyzed Claisen-Schmidt condensation reaction, by reacting different types of ketoneswith appropriate aromatic aldehyde at molar ratio 2:1 tosynthesize new compounds (5a-g) and at molar ratio 1:1 for (6a-u).For synthesis of 6a-u first 5a-g intermediates were synthesized andin second step appropriate aldehydes were reacted with intermediates.The detailed method of synthesis has already beenreported by us previously [38,40]. Scheme 1 shows the highlights ofsynthesis of compound 3, 4 and a, b-unsaturated carbonyl-basedcompounds along with oxime derivatives. 15 mL ethanol wastaken in a round bottom flask and aromatic aldehyde (20 mmol, 2equivalent) and specific ketone (10 mmol,1 equivalent) were addedand dissolved using a stirrer for 2-3 min at 5 C. Into the abovesolution, 40% NaOH solution in ethanol was added drop wise andthe mixture was stirred for 1-24 h at 27 C. The color change andprecipitate formation in the reaction mixture showed productformation. TLC was used to monitor the reaction and acidified icewas added to quench the reaction once completed. The isolation ofcompounds was done by recrystallization and/or by using columnchromatography. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
50% | With acetic acid; for 8h;Reflux; | General procedure: A substituted phenyl hydrazine. HCl (4.61 mmol) was added to the mixture of cyclohexanone (4.61 mmol) and acetic acid (15 ml) portion wise for 30 min. The mixture was then refluxed for 8 h and progress of reaction was monitored by thin layer chromatography. The reaction mixture was cooled and poured into crushed ice. The solid product was separated, filtered, dried and recrystallized from the methanol solvent. |