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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 35120-18-4
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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
*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. : | 35120-18-4 |
Formula : | C7H11BrO2 |
M.W : | 207.07 |
SMILES Code : | CCOC(=O)C1(Br)CCC1 |
MDL No. : | MFCD00001322 |
InChI Key : | UTVNSHXHFRIXMM-UHFFFAOYSA-N |
Pubchem ID : | 97595 |
GHS Pictogram: |
![]() |
Signal Word: | Danger |
Hazard Statements: | H314 |
Precautionary Statements: | P280-P305+P351+P338-P310 |
Class: | 8 |
UN#: | 3265 |
Packing Group: | Ⅱ |
Num. heavy atoms | 10 |
Num. arom. heavy atoms | 0 |
Fraction Csp3 | 0.86 |
Num. rotatable bonds | 3 |
Num. H-bond acceptors | 2.0 |
Num. H-bond donors | 0.0 |
Molar Refractivity | 42.84 |
TPSA ? Topological Polar Surface Area: Calculated from |
26.3 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
2.38 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
1.98 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
1.87 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
1.73 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
2.21 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
2.03 |
Log S (ESOL):? ESOL: Topological method implemented from |
-2.17 |
Solubility | 1.39 mg/ml ; 0.00671 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (Ali)? Ali: Topological method implemented from |
-2.16 |
Solubility | 1.44 mg/ml ; 0.00695 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-2.32 |
Solubility | 0.998 mg/ml ; 0.00482 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 |
-6.16 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) |
2.21 |
* 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 |
---|---|---|
85% | In N,N-dimethyl-formamide; at 80℃; for 2h; | General procedure: In a 50 mL round-bottomed flask, 5 g of 2-nitro-5-(trifluoromethyl)phenol (24 mmol; 1 eq) and 6 g of ethyl 1-bromocyclobutanecarboxylate (29 mmol; 1.2 eq) were diluted in 25 mL of DMF. The reaction medium was heated for 6 h at 120 C, 3 days at RT and then 48 h at 120 C. 200 mL of water were added to the reaction medium. The basic aqueous phase was extracted with EtOAc, and the organic phase obtained was washed with water and then dried over MgSO4, filtered and concentrated. 6 .79 g of reaction crude product containing 26% of the crude compound as a mixture with the starting phenol were obtained. This mixture was used directly in the next step. The compound was synthesized according to the protocol described in preparation 68 at 80 C. for 2 h, from 2-bromo-N-[2-hydroxy-4-(trifluoromethyl)phenyl] -3-meth- ylbutanamide (preparation 280), to give 1.9 g of the title compound in the form of a beige powder.12039] Yld: 85%. j2040] ‘H NMR (300 MHz, DMSO-d5) öppm 0.94 (d,J=6.8 Hz, 3H) 1.03 (d, J=6.8 Hz, 3H) 2.12-2.27 (m, 1H) 4.49(d, J=5.3 Hz, 1H) 6.99-7.07 (m, 1H) 7.25-7.34 (m, 2H) 11.03(brs, NH).12041] LC-MS: mlz (M-H): 258. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In N,N-dimethyl-formamide; at 120℃; for 54h; | In a 50 mL round-bottomed flask, 5 g of 2-nitro-5-(trifluoromethyl)phenol (24 mmol; 1 eq) and 6 g of ethyl 1-bromocyclobutanecarboxylate (29 mmol; 1.2 eq) were diluted in 25 mL of DMF. The reaction medium was heated for 6 h at 120 C, 3 days at RT and then 48 h at 120 C. 200 mL of water were added to the reaction medium. The basic aqueous phase was extracted with EtOAc, and the organic phase obtained was washed with water and then dried over MgSO4, filtered and concentrated. 6 .79 g of reaction crude product containing 26% of the crude compound as a mixture with the starting phenol were obtained. This mixture was used directly in the next step. LC-MS: m/z (M+H)+: 334. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
60% | To a 100 mL reaction vial was added 4-chloro-1-methyl-1H-pyrrole [2,3-b]pyridine (2.29 g, 10 mmol).Sodium sulfide (1.17 g, 15 mmol), N-methylpyrrolidone (30 mL), Heat to 80 C and stir the reaction for 3 hours. Then, cesium carbonate (6.52 g, 20 mmol) was added to the reaction flask. And 2-bromocyclobutylacetate (2.15 g, 11 mmol), Continue to react at 100 C for 2 hours, After completion of the reaction, water (150 mL) was added, and the mixture was extracted three times with ethyl acetate (3×100 ml). The organic layers are combined and washed with saturated brine. Dry with sodium sulfate and filter. After rotary distillation, the intermediate was obtained as an intermediate 50.3 (2.11 g), yield 60%. |
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