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CAS No. : | 18820-82-1 | MDL No. : | MFCD00012801 |
Formula : | C5H6BrN | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BBFCIBZLAVOLCF-UHFFFAOYSA-N |
M.W : | 160.01 | Pubchem ID : | 87810 |
Synonyms : |
|
Num. heavy atoms : | 7 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 34.28 |
TPSA : | 12.89 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.13 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 1.62 |
Log Po/w (WLOGP) : | 2.04 |
Log Po/w (MLOGP) : | 0.97 |
Log Po/w (SILICOS-IT) : | 1.63 |
Consensus Log Po/w : | 1.25 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.49 |
Solubility : | 0.521 mg/ml ; 0.00326 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.5 |
Solubility : | 5.03 mg/ml ; 0.0314 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.9 |
Solubility : | 2.01 mg/ml ; 0.0125 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.0 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
* 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 |
---|---|---|
91% | In water; | EXAMPLE-1 Preparation of 6(R)-[2-[8(S)-(2,2-dimethylbutyryloxy)-2(S),6(R)-dimethyl-1,2,6,7,8,8a(R)-hexahydronaphthyl-1(S)]-ethyl]-4(R)-hydroxy-3,4,5,6-tetrahydro-2H-pyran-2-one. (Formula (I), R1 =CH3). Ammonium-7-[1,2,6,7,8,8a(R)-hexahydro-2(S),6(R)-dimethyl-8(S)-(2,2-dimethylbutyryloxy)-1(S)-naphthyl]-3(R),5(R)-dihydroxyheptanoate (Formula II, R1 =CH3), (10 g, 98% pure, 0.022 moles) was suspended in isopropyl alcohol (300 ml) and refluxed for 1 hour at 81-82 C. The volume of the solvent was reduced to about half by distillation during this period to give a clear solution, which was cooled to 45 C. Dry <strong>[18820-82-1]pyridine hydrobromide</strong> (0.33 g, 0.002 moles) was added under nitrogen atmosphere and the mixture was stirred at 42-45 C. for about two hours. Reaction was monitored on TLC. After the reaction was complete, water (160 ml) was added and the reaction mixture was stirred for 5 minutes. More water (160 ml) was then added slowly to crystallize out the lactonized product. The slurry was further stirred for one hour at 30-35 C. and then at 15-18 C. for 30 minutes. Filtration followed by washing with water (15 ml*3) and drying under vacuum afforded the title product (8.4 g) in >91% yield in pure crystalline form. Purity by HPLC>98%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With pyridine; In N-methyl-acetamide; | A solution of 5.00 g 2-methoxy-6-(1-hydroxy-1-methylethyl)naphthalene in 60 ml dimethylformamide with 0.5 ml pyridine and 3.70 g <strong>[18820-82-1]pyridine hydrobromide</strong> was heated at 80 C. for 3.5 hr. The solution was cooled and poured into 200 ml ice water. The resulting mixture was extracted twice with 150 ml ether and the combined ether extracts were washed twice with 100 ml water. The organic layer was dried over MgSO4 and filtered. 30 ml of a 10 to 1 by volume heptane/ethyl acetate mixture was added to the filtrate. The solution was concentrated to remove ether and then cooled to precipitate the product, 2-methoxy-6-isopropenylnaphthalene. 13 C NMR of 2-methoxy-6-isopropenylnaphthalene: 157.72 (s), 142.96 (s), 136.22 (s), 133.94 (s), 129.70 (d), 128.79 (s), 126.54 (d), 124.35 (d), 124.07 (d), 118.80 (d), 112.06 (t), 105.68 (d), 55.24 (q), 21.84 (q). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In N-methyl-acetamide; chloroform; | EXAMPLE 5 Preparation of 2-(3 bromo-2-hydroxy-2-phenylpropyl)-2-ethylindan-1,3-dione To the mixture of 1.53 g of 2-(2,3-epoxy-2-phenylpropyl)-2-ethylindan-1,3-dione, 15 ml of chloroform and 1 ml of dimethylformamide, was added 0.96 g of <strong>[18820-82-1]pyridine hydrobromide</strong>. After refluxing under heating for 6 hours, the reaction mixture was poured into water and was added 20 ml of chloroform. The organic layer was washed with water and with a saturated saline solution, and dried over anhydrous magnesium sulfate. After evaporating the solvent, the residue was separated and purified by silica gel column chromatography (developing solvent: n-hexane/ethyl acetate=4/1) to obtain 0.45 g of the compound No. 36 shown in Table 2. m.p. 89 to 92 C. 1H -NMR(CDCl3 -TMS)delta: 0.50-1.00 (m, 3H), 1.50-2.20 (m, 2H), 2.50-3.80 (m, 5H), 6.80-8.10 (m, 9H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
EXAMPLE II 2,6-Dibromo-4-cyanophenyl Octanoate The procedure of Example I was repeated with the exception that 20 g of recovered, recycled pyridine hydrobromide was substituted for the pyridine catalyst of Example I. Product yield was 1000 g of better than 97% purity product. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
C. Product Recovery The reaction mixture was cooled to about 25 C. and filtered to recover the pyridine hydrobromide. (The recovered salt is recyclable to a subsequent reaction.) Chlorobenzene was removed by vacuum distillation (100 C. (at 1 mm/Hg)), affording 1003.5 g of product (nearly quantitative yield) in 98% purity. | ||
Slow addition of 100 parts of 3,3-dimethylbutyryl chloride to a solution of 288 parts bromine in 500 parts pyridine at 5 - 15 C. resulted in precipitation of pyridine hydrobromide. After 2 hours, the reaction mixture was poured into 2 liters of water and extracted with methylene chloride. Evaporation of the solvent, in vacuo, resulted in 240 g., 79%, of 2,2-dibromo-3,3-dimethylbutyric acid as the pyridine salt. Recrystallization from hexane resulted in a crystalline material, m.p. 88 - 92 C. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
EXAMPLE I This example describes the preparation of a pyridinium bromide salt of a bromo fluoro ester derived from 2,2,3,4,4,4-hexafluorobutanol and 11-bromoundecanoic acid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In 1,1-dichloroethane; | (4) <strong>[18820-82-1]Pyridine hydrobromide</strong> 0.08 g was added to a solution of methyl 2-oxo-3-(2-phenoxyacetamido)-4-(benzothiazol-2-yl)dithio-alpha-isopropenyl-1-azetidineacetate 1.06 g in dichloroethane 15 ml. and the mixture was refluxed for 12 hours. The reaction mixture was washed with water and dried over magnesium sulfate. The solvent was removed by distillation. The resulting substance was subjected to silica gel column chromatoghraphy to give methyl 3-methyl-7-(2-phenoxyacetamido)-3-cephem-4-carboxylate having M.P. 124 C. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogenchloride; In hexane; dichloromethane; chloroform; | A solution of 2-cyanothiophene (30.0 g), anhydrous <strong>[18820-82-1]pyridine hydrobromide</strong> (100 cm3) and nitroethane (13.5 g) was heated under reflux for 1 h under an atmosphere of nitrogen. The cooled reaction mixture was poured onto a mixture of chloroform (300 cm3) and 0.1M hydrochloric acid (300 cm3). The organic layer was separated off and the aqueous layer extracted with dichloromethane (2*50 cm3). The combined organic layers were washed with brine (2*100 cm3), dried (MgSO4), filtered and then evaporated down. The residue was purified by column chromatography on silica gel using a 1:1 hexane/dichloromethane mixture as eluent to yield 12.8 g of 2-bromo-5-cyanothiophene as an oil. |
Tags: 18820-82-1 synthesis path| 18820-82-1 SDS| 18820-82-1 COA| 18820-82-1 purity| 18820-82-1 application| 18820-82-1 NMR| 18820-82-1 COA| 18820-82-1 structure
[ 13362-78-2 ]
(E)-1,2-Di(pyridin-4-yl)ethene
Similarity: 0.74
[ 4916-55-6 ]
3-(Bromomethyl)pyridine hydrobromide
Similarity: 0.71
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H412 | Harmful to aquatic life with long-lasting effects |
H413 | May cause long-lasting harmful effects to aquatic life |
H420 | Harms public health and the environment by destroying ozone in the upper atmosphere |
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