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CAS No. : | 2273-43-0 | MDL No. : | MFCD00013927 |
Formula : | C4H10O2Sn | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | WIHMDCQAEONXND-UHFFFAOYSA-M |
M.W : | 208.83 | Pubchem ID : | 16767 |
Synonyms : |
|
Num. heavy atoms : | 7 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 28.94 |
TPSA : | 37.3 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) : | -6.67 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 1.28 |
Log Po/w (WLOGP) : | 0.7 |
Log Po/w (MLOGP) : | -0.33 |
Log Po/w (SILICOS-IT) : | -0.3 |
Consensus Log Po/w : | 0.27 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.74 |
Solubility : | 3.77 mg/ml ; 0.0181 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.66 |
Solubility : | 4.54 mg/ml ; 0.0217 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.23 |
Solubility : | 12.3 mg/ml ; 0.0589 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 4.4 |
Signal Word: | Danger | Class: | 6.1 |
Precautionary Statements: | P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P312+P361+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501 | UN#: | 3146 |
Hazard Statements: | H301+H311+H331-H315-H319 | Packing Group: | Ⅲ |
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 |
---|---|---|
In ethanol; | EXAMPLE 13 ESTRONYL-n-BUTYL STANNATE 2.07 g of <strong>[2273-43-0]n-<strong>[2273-43-0]butyltin hydroxide oxide</strong></strong> and 2.70 g of estrone were combined in 80 ml of ethanol in 200 ml round bottom flask fitted with a soxhlet and a reflux condenser. The solution was refluxed for three hours at 78-80 C. The reaction product was filtered and evaporated to dryness. The solid was recrystallized in ethanol. Appearance: partially crystalline yellow solid Melting Point: 205-208 C. Calculated MW: 459.36 | |
In ethanol; | EXAMPLE 13 ESTRONYL-n-BUTYL STANNATE 2.07 g of <strong>[2273-43-0]n-<strong>[2273-43-0]butyltin hydroxide oxide</strong></strong> and 2.70 g of estrone were combined in 80 ml of ethanol in 200 ml round bottom flask fitted with a soxhlet and a reflux condenser. The solution was refluxed for three hours at 78-80 C. The reaction product was filtered and evaporated to dryness. The solid was recrystallized in ethanol. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In chloroform; | EXAMPLE 2 CHOLESTERYL-n-BUTYL STANNATE 2.07 g of <strong>[2273-43-0]n-<strong>[2273-43-0]butyltin hydroxide oxide</strong></strong> were dissolved in 90 ml of chloroform (partially dissolved in the cold); 3.86 g of cholesterol was dissolved in 90 ml of chloroform. The solutions were mixed in a 200 ml round bottomed flask fitted with a soxhlet and a reflux condenser and heated to boiling. The mixture was refluxed for three hours at 61 to 63 C. The reaction product in solution was filtered and evaporated to about 40 ml, then cooled at 6 C. Appearance: White powder Melting Point: 135-141 C. Calculated M.W.: 557 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In ethanol; | EXAMPLE 10 TESTOSTERONYL-n-BUTYL STANNATE 2.07 g of <strong>[2273-43-0]n-<strong>[2273-43-0]butyltin hydroxide oxide</strong></strong> and 2.88 g of testosterone were dissolved in 80 ml of ethanol in a 200 ml round bottom flask fitted with a soxhlet and a reflux condenser. The solution was refluxed at 78-80 C. for three hours. The reaction product was filtered and evaporated to dryness. The solid was recrystallized in ethanol. Appearance: yellow crystals Melting Point: 90-95 C. Calculated MW: 477.43 | |
In ethanol; | EXAMPLE 10 TESTOSTERONYL-n-BUTYL STANNATE 2.07 g of <strong>[2273-43-0]n-<strong>[2273-43-0]butyltin hydroxide oxide</strong></strong> and 2.88 g of testosterone were dissolved in 80 ml of ethanol in a 200 ml round bottom flask fitted with a soxhlet and a reflux condenser. The solution was refluxed at 78-80 C. for three hours. The reaction product was filtered and evaporated to dryness. The solid was recrystallized in ethanol. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | General procedure: A general method was followed for the synthesis of complexes1-3. In a typical procedure, a mixture of nBuSn(O)OH and theappropriate ligands (HL1, HL2 or HL3) in a 6:6 stoichiometric ratiowas heated to reflux in anhydrous toluene (50 mL) for 8 h in around bottom flask equipped with a Dean-Stark apparatus and awater cooled condenser. The reaction mixture was filtered whilehot and the solvent was removed using a rotary evaporator. Theresidue was washed, boiled with hexane, filtered and dried invacuo. The residue upon crystallization using appropriate solvent(s) yielded the desired product. The specific details pertaining toreactants, analytical and characterization data for the complexesare given below. 2.4.1.1. Synthesis of [nBu6Sn6O6(L1)6].C8H10 (1). nBuSn(O)OH (0.53 g,2.54 mmol); HL1 (0.35 g, 2.55 mmol). Recrystallized from p-xyleneto give pale yellow microcrystalline product in 85% yield. M.p.:315-317 C. The chloroform solvated complex [nBu6Sn6O6(L1)6]CHCl3 was reported earlier, which had M.p.: 215-216 C (decomp)[14]. Anal. Found. C, 43.28; H, 5.20; N, 4.20%. Calc. for C74H100N6-O18Sn6: C, 42.86; H, 4.86; N, 4.05. IR (cm1): 3496 m, 3386 m,1619 s m(OCO)asym, 1578 s, 1540 s, 1513 s, 1484 w, 1455 s, 1398s, 1340 m, 1301 m, 1257 s, 1161 s, 965 w, 871 w, 752 s, 704 m,622 s m(SnAOASn), 527 w, 469 w. Electronic absorption data kmax,nm; (e [M1]): 340 (14,583). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
79% | In toluene;Reflux; Dean-Stark; | General procedure: A general method was followed for the synthesis of complexes1-3. In a typical procedure, a mixture of nBuSn(O)OH and theappropriate ligands (HL1, HL2 or HL3) in a 6:6 stoichiometric ratiowas heated to reflux in anhydrous toluene (50 mL) for 8 h in around bottom flask equipped with a Dean-Stark apparatus and awater cooled condenser. The reaction mixture was filtered whilehot and the solvent was removed using a rotary evaporator. Theresidue was washed, boiled with hexane, filtered and dried invacuo. The residue upon crystallization using appropriate solvent(s) yielded the desired product. The specific details pertaining toreactants, analytical and characterization data for the complexesare given below. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
81% | In toluene; for 8.0h;Reflux; Dean-Stark; | General procedure: A general method was followed for the synthesis of complexes1-3. In a typical procedure, a mixture of nBuSn(O)OH and theappropriate ligands (HL1, HL2 or HL3) in a 6:6 stoichiometric ratiowas heated to reflux in anhydrous toluene (50 mL) for 8 h in around bottom flask equipped with a Dean-Stark apparatus and awater cooled condenser. The reaction mixture was filtered whilehot and the solvent was removed using a rotary evaporator. Theresidue was washed, boiled with hexane, filtered and dried invacuo. The residue upon crystallization using appropriate solvent(s) yielded the desired product. The specific details pertaining toreactants, analytical and characterization data for the complexesare given below. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
99.4% | In water; at 60.0℃; for 2.5h; | 11 g of Na2CO3 was weighed into a reaction flask and stirred with 200 g of water,Add 200g of ammonia concentration of 20% of the reaction flask into the water bath to 60 ; weighing 0.9g additives diluted with 20g water after 50% added to the reaction bottle; weighed 100g monobutyltin trichloride liquid into the Constant pressure funnel slowly into the reaction bottle, and then constant temperature reaction 2h. During the incubation process, 20% of the diluted additive was added every 30 minutes. After the completion of the reaction, the monobutyl tin oxide obtained by the reaction was filtered through a cloth funnel, and the filter cake was transferred to a 500-M beaker and heated to about 200 ml of water. The washing temperature was controlled at 60 to 65C, The resulting filter cake was dried with a rotary evaporator at a drying temperature of 85 to 95 C to finally obtain 73.78 g of monobutyltin oxide in a yield of 99.4%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
65% | In toluene; for 8.0h;Reflux; Dean-Stark; | A mixture of n-BuSn (O) OH (0.030 g, 0.14 mmol), ligand HL (0.100 g, 0.14 mmol), toluene 30ML, 10 mL of ethanol was heated under reflux in a Dean-Stark apparatus for 8 hours and the reaction was removed by azeotropic distillation Generated water. The solution was then distilled under reduced pressure to give a white solid. With a 1: 1 by volume mixture of chloroform and ethanolRecrystallization at room temperature gave colorless crystals in 65% yield. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
62% | With chitosan modified imidazoline amphoteric surfactant; quaternized polyvinyl alcohol; In octanol; at 90.0℃; for 4.0h; | (3) was added to the reactor in step (2) collected monobutyl tin trichloride, a surfactant, an organic solvent, stirringthe mix evenly, sodium hydroxide solution was slowly added dropwise. After the addition was complete, warmed to 90 C, the reaction was incubated 4h, cooled to room temperature,filtered to give a crude monobutyl tin oxide, monobutyl tin oxide washed with water to a neutral, dried under reduced pressure at 80 C for 12h to givemonobutyl tin oxide; wherein the surfactant is a chitosan modified imidazoline amphoteric surfactant and quaternized polyvinyl alcohol; The molar ratio of tetrabutyltin to the tin tetrachloride in step (1) is 1: 2.15; the monobutyltrichlorination Tin and the surfactant, the weight ratio of the organic solvent is 1: 0.0024: 5; step monobutyltin trichloride and the sodium hydroxide solution weight ratio of 1: 7; The concentration of sodium hydroxide solution is 0. lmol / L; the organic solvent is n-octanol; the surfactant in the chitosan-modified imidazoline amphoteric surfactant and the quaternized polyvinyl alcohol weight ratio of 1: 0.7; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
0.56 g | In benzene; for 12.0h;Inert atmosphere; Dean-Stark; Reflux; | L (0.62 g, 2 mmol) was dissolved in benzene (50 mL) in the flask(150 mL), then BuSnO(OH) (0.42 g, 2 mmol) was added to it under anitrogen atmosphere, and refluxed for 12 h using a Dean-Stark apparatus.Then, the solvent was removed under reduced pressure. Tolueneand petroleum ether were added to disperse solid. The yellow solid wasobtained (0.56 g). M.p=290-291 C. IR (KBr, cm-1): 2897 (m), 2560(s), 1693 (s), 1595 (s), 1527 (s), 1432 (s), 1268 (vs), 1133 (s), 926(m),nuas(COO), 1595, 1527; nus(COO), 1432, 1388; [Deltanu=nuas(COO)-nus(COO),163, 139]; nu(O-Sn-O), 667; nu(Sn-C), 605; nu(Sn-O), 513. 1H-NMR(400 MHz, CDCl3, ppm) delta=0.95-0.97 (t, 3 H, J=4.0 Hz), 1.36-1.39(t, 4 H, J=6.0 Hz), 1.78-1.82 (t, 2 H, J=8.0 Hz), 3.56 (s, 3 H),3.55-3.58 (t, 2 H, J=6.0 Hz), 3.73-3.76 (t, 2 H, J=6.0 Hz), 3.88-3.90(t, 2 H, J=4.0 Hz), 4.02-4.07 (q, 2 H, J=6.0 Hz), 4.18-4.21 (t, 2 H,J=6.0 Hz), 6.35 (d, 1 H, J=12.0 Hz), 6.85 (d, 1 H, J=8.0 Hz), 7.02(t, 2 H, J=8.0 Hz), 7.57 (d, 1 H, J=16.0 Hz); 13C-NMR (100 MHz,CDCl3, ppm) delta=13.79, 14.81, 26.58, 27.46, 59.09, 64.42, 69.56,70.86, 71.97, 112.37, 113.37, 120.87, 122.47, 128.47, 145.07, 148.92,150.34, 173.77; 119Sn-NMR (CDCl3)=-483.48 ppm. MALDI-TOF-MS(m/z): Calcd.: 2998.23, Found 2998.35. Anal. Calc. for C120H180O42Sn6:C, 47.66; H, 6.18. Found: C, 47.60; H, 6.16. |