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CAS No. : | 83465-22-9 | MDL No. : | MFCD07773061 |
Formula : | C7H15NO5 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VDLOJRUTNRJDJO-ZYNSJIGGSA-N |
M.W : | 193.20 | Pubchem ID : | 174312 |
Synonyms : |
|
Chemical Name : | (1S,2S,3R,4S,5S)-5-Amino-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetraol |
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 6.0 |
Molar Refractivity : | 42.2 |
TPSA : | 127.17 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -9.82 cm/s |
Log Po/w (iLOGP) : | -0.03 |
Log Po/w (XLOGP3) : | -3.3 |
Log Po/w (WLOGP) : | -3.48 |
Log Po/w (MLOGP) : | -2.81 |
Log Po/w (SILICOS-IT) : | -2.49 |
Consensus Log Po/w : | -2.42 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 3.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | 1.11 |
Solubility : | 2470.0 mg/ml ; 12.8 mol/l |
Class : | Highly soluble |
Log S (Ali) : | 1.2 |
Solubility : | 3080.0 mg/ml ; 15.9 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | 2.21 |
Solubility : | 31400.0 mg/ml ; 163.0 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.38 |
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 |
---|---|---|
85% | With hydrogenchloride; sodium cyanoborohydride In N,N-dimethyl-formamide at 60℃; for 24 h; | III (0.2 g, 0.001 mmol) was added to DMF (8 mL), stirred and dissolved, followed by the addition of 1,3-dihydroxyacetone (0.3 g, 0.03 mmol), 2N HCl (0.15 mL) and NaBH3CN (0.22 g, 0.004 mol) at 60 °C for 24 h cooled to room temperature, add water (3mL), adjusted to pH=4.0 with 2 Ν HCl, stirred for 30min, 1N NaOH was added to adjust PH = 7.0, the solvent was distilled off under reduced pressure through the UBK resin, followed by elution with water, 2N ammonia, and the eluate was collected and concentrated. After passing through CG50, water: ethanol (6: 4) was eluted and the eluate was collected, and then decolorized by Dowex1 x 2 to give 0.24 g of white powder voglibose, 85percent. |
82% | With hydrogenchloride; water; sodium cyanoborohydride In water; N,N-dimethyl-formamide at 70℃; for 16 h; | To a solution of 6 (483mg, 2.5mmol) in DMF (30mL), 1,3-dihydroxyacetone (900mg, 10.0mmol) and 2.0M hydrochloric acid (0.50mL) and NaBH3CN (628mg, 10.0mmol) were added successively. The mixture was heated for 16h at 70°C with stirring and cooled to rt and then evaporated. The residual product was dissolved in H2O (25mL) and adjusted to pH=4.0 with 2.0M hydrochloric acid under ice bath. The mixture was stirred at rt and adjusted to pH=4.5 with 1.0M NaOH and then concentrated. The residual product was eluted from a column of Amberlite CG-50 (NH4+) resin (100mL) with deionized water (100mL) and 1.0M aqueous ammonia (200mL) successively to give white product (550mg, 82percent). (0031) Amorphous white solid, mp 161.5–162.1°C (lit.11 mp 162–163°C). [α]D25 +25.9(c 1.02, H2O) (lit.11 [α]D25 +26.2(c 1.00, H2O)). FT-IR (Neat): νmax=3453, 3295, 2928, 1417, 1115, 1086, 1055, 1031, 992, 848cm−1; 1H NMR (400MHz, D2O): δ=3.77 (t, J=9.7Hz, 1H), 3.66 (dd, J=8.4, 3.8Hz, 1H), 3.63 (dd, J=6.9, 4.8Hz, 2H), 3.58 (dd, J=12.1, 3.9Hz, 2H), 3.52 (dd, J=11.5, 6.7Hz, 1H), 3.46 (d, J=11.3Hz, 1H, ABq), 3.42 (d, J=11.3Hz, 1H, ABq), 3.35 (d, J=9.5Hz, 1H), 3.32 (d, J=3.5Hz, 1H) ppm. 13C NMR (101MHz, D2O): δ=76.67, 74.50, 73.55, 72.47, 65.60, 62.65, 58.93, 56.93, 54.87, 29.75ppm. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogenchloride; hydrogen;palladium 10% on activated carbon; In tetrahydrofuran; methanol; water; at 40℃; under 1838.93 - 2206.72 Torr; for 4.5h; | To a solution of (lS)- (l (OH), 2,4, 5/1, 3) -2,3, 4-tri-O-benzyl-5-amino-1-C- [benzyloxymethyl]-1, 2,3, 4-cyclohexanetetrol (2.26 g, 4.1 mmol) in mixtures of methanol and tetrahydrofuran (1: 1,50 mL) were added 10% palladium carbon (1.4 g) and 4% hydrochloric acid solution (16.5 mL). The mixture was hydrogenated with shaking for 4.5 hours at 2.5-3. 0 kg/cm2 at 40 C. The reaction mixture was filtered and washed with methanol. The combined filtrate was concentrated and the resulted residue was chromatographed using ion exchange resin (Indion 225 H+) to give the title compound. Yield: 0.65 g HPLC Purity: 98.76 % 1H NMR (D2O, 6) : 1.94 (lH, dd, 6Hax. ), 2.11 (lH, dd, 6Heq. ), 3.48 (lH, q, 5H), 3.53 (lH, d, 2H), 3.56&3. 59 (each IH,-CH20-), 3.61 (lH, dd, 4H), 3.86 (lH, t, 3H) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
95% | With water; barium(II) hydroxide; at 80℃; for 8h; | Ba(OH)2 (8.6g, 50.0mmol) was added to a suspension of 13 (2.02g, 5.0mmol) in water (50mL). The mixture was heated for 8h at 80C with stirring and cooled to room temperature, and CO2 gas was bubbled through the mixture. The resultant precipitate was filtered off and washed with water. The filtrate and washing were combined then evaporated. The residual product was dissolved with deionized water (250mL) and Amberlite CG-50 (NH4+) resin (100mL) was added into the solution and stirred for 5h. The resin obtained by filtration was washed with 1.0M aqueous ammonia (300mL) and white solid was furnished with evaporating filtrate under reduced pressure. The solid was redissolved with deionized water (250mL) and Dowex 1×2 (OH-) (100mL) was added into the solution and stirred for 2h to give free (+)-valioamine ( 6) (920mg, 95%) with evaporating filtrate under reduced pressure. (0029) Amorphous white solid, mp 176.5-180.3C (lit.26 mp 178-180C). [alpha]D25 +17.8(c 1.00, H2O) (lit.10 [alpha]D20 +17.6 (c 0.52, H2O); lit.4 [alpha]D20 +18.8 (c 1, H2O)). 1H NMR (400MHz, D2O): delta=3.71 (t, J=9.5Hz, 1H), 3.46 (d, J=6.4Hz, 1H), 3.40 (d, J=11.2Hz, 1H), 3.35-3.27 (m, 2H), 3.22 (s, 1H), 1.77 (d, J=15.1Hz, 1H), 1.57 (d, J=13.1Hz, 1H) ppm. 13C NMR (101MHz, D2O): delta=75.29, 72.55, 70.69, 69.78, 64.79, 51.04, 29.54ppm. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With imidazole-1-sulfonyl azide hydrochloride; copper(ll) sulfate pentahydrate; potassium carbonate; In methanol; at 25℃; for 24h; | <strong>[83465-22-9](+)-<strong>[83465-22-9]valiolamine</strong></strong> 1.93g (10.0mmol), K2CO3 2.35 g (17.0 mmol) and CuSO4*5H2O 25 mg (0.1 mmol) dissolved in methanol (25ml). then imidazolylsulfonyl azide hydrochloride 2.52g (12.0mmol) added at once and the resulting reaction liquid stirred at 25C for 24h (transfer diazo reaction). At the end of the reaction, methanol and toluene were removed by rotary evaporation under reduced pressure (vacuum 0.1 MPa) by the addition of toluene (20mLX2) azeotropy method. The resulting syrupy material obtained in step (1) was added into triethylamine 8. 10 g (80. 0 mmol), acetic anhydride 8. 17 g (80.0 mmol) and DMAP (12 mg, 0. 1 mmol) and the reaction mixture was stirred at room temperature for 24 h. At the end of the reaction, The triethylamine, acetic acid and unreacted acetic anhydride were removed by rotary evaporation under reduced pressure (vacuum degree: 0.1 MPa), then added 100 mL of water to dilute and extracted with dichloromethane (3 x 50 mL). The resulting organic phase was washed successively with 5% by mass hydrochloric acid (2 x 50 mL), 5% by mass of NaCHO3 solution (2 x 50 mL) and saturated brine (2 x 50 mL) , then dried with anhydrous Na2SO4 and filtered. The obtained filtrate was decompressed (vacuum: 0. 1 MPa) by rotary evaporation to remove the solvent dichloromethane used for the extraction to obtain a pale yellow syrupy substance, After separation and purification by column chromatography, a white crystalline solid was obtained (-)-<strong>[83465-22-9]valiolamine</strong> azide tetraacetate 3.1g (yield 80%), purity 99.2% (HPLC) |
Tags: 83465-22-9 synthesis path| 83465-22-9 SDS| 83465-22-9 COA| 83465-22-9 purity| 83465-22-9 application| 83465-22-9 NMR| 83465-22-9 COA| 83465-22-9 structure
[ 13374-30-6 ]
(1S,2S)-2-Aminocyclohexanol hydrochloride
Similarity: 0.73
[ 13374-30-6 ]
(1S,2S)-2-Aminocyclohexanol hydrochloride
Similarity: 0.73
[ 13374-30-6 ]
(1S,2S)-2-Aminocyclohexanol hydrochloride
Similarity: 0.73
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H371 | May cause damage to organs |
H372 | Causes damage to organs through prolonged or repeated exposure |
H373 | May cause damage to organs through prolonged or repeated exposure |
Environmental hazards | |
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H402 | Harmful to aquatic life |
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H411 | Toxic to aquatic life with long-lasting effects |
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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