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| CAS No.: | 72599-27-0 |
|---|---|
| Name: | N-BUTYLDEOXYNOJIRIMYCIN |
| Article Data: | 31 |
| Molecular Structure: | |
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| Formula: | C10H21NO4 |
| Molecular Weight: | 219.281 |
| Synonyms: | 3,4,5-Piperidinetriol,1-butyl-2-(hydroxymethyl)-, [2R-(2a,3b,4a,5b)]-;Miglustat;N-Butyl-1-deoxynojirimycin;N-Butyldeoxynojirimycin;N-Butylmoranoline;NB-DNJ;OGT 918;SC 48334;Zavesca; |
| Density: | 1.2±0.1 g/cm3 |
| Melting Point: | 126-127℃ |
| Boiling Point: | 394.7±42.0 °C at 760 mmHg |
| Flash Point: | 215.4±26.5 °C |
| Solubility: | Soluble in water at 10mg/ml |
| PSA: | 84.16000 |
| LogP: | -1.51640 |
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- 90221-55-92-bromo-5-methylbenzaldehyde
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- 210110-90-0
miglustat hydrochloride
- 72599-27-0
N-butyldeoxynojirimycin
| Conditions | Yield |
|---|---|
| With 1,8-diazabicyclo[5.4.0]undec-7-ene | 99.5% |
- 227932-82-3
N-butyl 2,3,4,6-tetra-O-benzyl-1,5-dideoxy-1,5-imino-D-glucitol
- 72599-27-0
N-butyldeoxynojirimycin
| Conditions | Yield |
|---|---|
| With ammonia; lithium In tetrahydrofuran at -78℃; for 2.5h; | 91% |
| With boron trichloride In hexane; dichloromethane at -78℃; | 83% |
| With 10 wt% Pd(OH)2 on carbon; hydrogen In ethanol; chloroform at 20℃; for 20h; | |
| With hydrogenchloride; 16% Pd/C; hydrogen In methanol; water under 3000.3 Torr; for 4h; | 50 g |
| With hydrogenchloride; 16% Pd/C; hydrogen In methanol; water under 3000.3 Torr; for 4h; | 50 g |
| Conditions | Yield |
|---|---|
| With potassium carbonate In N,N-dimethyl-formamide at 80 - 90℃; for 24h; | 76% |
| With sodium hydrogencarbonate In 1,4-dioxane; methanol for 48h; Heating; | |
| With potassium carbonate In N,N-dimethyl-formamide at 60℃; for 24h; |
| Conditions | Yield |
|---|---|
| With palladium 10% on activated carbon; hydrogen In ethanol; water at 20℃; under 2585.81 Torr; | 60% |
| palladium In methanol | |
| palladium In methanol |
| Conditions | Yield |
|---|---|
| With sodium cyanoborohydride; acetic acid In methanol 1.) -78 deg C, 2 h, 2.) r.t., 20 h; | A 55% B 10% |
- 72599-27-0
N-butyldeoxynojirimycin
| Conditions | Yield |
|---|---|
| Stage #1: C24H33NO4 With trimethylsilyl iodide In dichloromethane at 20℃; for 0.25h; Stage #2: With methanol In dichloromethane | 33% |
- 6564-72-3
2,3,4,6-tetra-O-benzyl-D-glucopyranose
- 72599-27-0
N-butyldeoxynojirimycin
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1: 100 percent / LiAlH4 / tetrahydrofuran / Ambient temperature 2: 1.) TFAA, DMSO, 2.) Et3N / 1.) CH2Cl2, -78 deg C, 1.5 h, 2.) CH2Cl2, -78 deg C to r.t., 30 min 3: 77 percent / NaBH3CN, molecular sieves 3 Angstroem / methanol / 0.5 h / Ambient temperature 4: 91 percent / Li, NH3 / tetrahydrofuran / 2.5 h / -78 °C View Scheme |
- 78136-16-0, 14233-48-8
2,3,4,6-tetra-O-benzyl-D-glucitol
- 72599-27-0
N-butyldeoxynojirimycin
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: 1.) TFAA, DMSO, 2.) Et3N / 1.) CH2Cl2, -78 deg C, 1.5 h, 2.) CH2Cl2, -78 deg C to r.t., 30 min 2: 77 percent / NaBH3CN, molecular sieves 3 Angstroem / methanol / 0.5 h / Ambient temperature 3: 91 percent / Li, NH3 / tetrahydrofuran / 2.5 h / -78 °C View Scheme | |
| Multi-step reaction with 6 steps 1: pyridine / dichloromethane / 20 °C / Inert atmosphere 2: triphenylphosphine; diethylazodicarboxylate / toluene / 20 °C / Inert atmosphere 3: sodium methylate / methanol / 5 h / 20 °C 4: pyridine / 5 h / 20 °C 5: 96 h / 55 °C 6: 10 wt% Pd(OH)2 on carbon; hydrogen / ethanol; chloroform / 20 h / 20 °C View Scheme | |
| Multi-step reaction with 3 steps 1: triethylamine; oxalyl dichloride; dimethyl sulfoxide / dichloromethane / 4 h / 50 °C / Inert atmosphere 2: sodium cyanoborohydride; sodium sulfate; acetic acid / dichloromethane; methanol / 15 h / 20 °C / pH 6 / Inert atmosphere 3: hydrogenchloride; 16% Pd/C; hydrogen / methanol; water / 4 h / 3000.3 Torr View Scheme |
- 214041-43-7
(2R,3R,4S)-2,3,4,6-tetrakis(benzyloxy)-5-oxohexanal
- 72599-27-0
N-butyldeoxynojirimycin
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 77 percent / NaBH3CN, molecular sieves 3 Angstroem / methanol / 0.5 h / Ambient temperature 2: 91 percent / Li, NH3 / tetrahydrofuran / 2.5 h / -78 °C View Scheme |
- 19684-32-3
1,2-O-isopropylidene-α-D-xylo-hexafuranos-5-ulose
- 72599-27-0
N-butyldeoxynojirimycin
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 70 percent / Dowex 50W-X8 / H2O / 36 h / 25 °C 2: 55 percent / HOAc, NaBH3CN / methanol / 1.) -78 deg C, 2 h, 2.) r.t., 20 h View Scheme |
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Specification
The Miglustat, with the CAS registry number 72599-27-0, is also known as N-Butyl-1-deoxynojirimycin. This chemical's molecular formula is C10H21NO4 and molecular weight is 219.28. What's more, its systematic name is (2R,3R,4R,5S)-1-Butyl-2-(hydroxymethyl)-3,4,5-piperidinetriol. Its classification codes are: (1)Anti-HIV agents; (2)Anti-Infective Agents; (3)Anti-Retroviral Agents; (4)Antiviral Agents; (5)Enzyme inhibitors; (6)Treatment of glycolipid storage diseases. This chemical is a glucosylceramide synthase inhibitor. It should be sealed and stored in a cool and dry place. Moreover, it should be protected from oxides.
Physical properties of Miglustat are: (1)ACD/LogP: 0.46±0.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.06; (4)ACD/LogD (pH 7.4): 0.31; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.27; (8)ACD/KOC (pH 7.4): 29.98; (9)#H bond acceptors: 5; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 84.16 Å2; (13)Index of Refraction: 1.546; (14)Molar Refractivity: 56.2±0.3 cm3; (15)Molar Volume: 177.6±3.0 cm3; (16)Polarizability: 22.3±0.5×10-24cm3; (17)Surface Tension: 56.6±3.0 dyne/cm; (18)Density: 1.2±0.1 g/cm3; (19)Flash Point: 215.4±26.5 °C; (20)Enthalpy of Vaporization: 74.5±6.0 kJ/mol; (21)Boiling Point: 394.7±42.0 °C at 760 mmHg; (22)Vapour Pressure: 0.0±2.1 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: CCCCN1C[C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O
(2)Std. InChI: InChI=1S/C10H21NO4/c1-2-3-4-11-5-8(13)10(15)9(14)7(11)6-12/h7-10,12-15H,2-6H2,1H3/t7-,8+,9-,10-/m1/s1
(3)Std. InChIKey: UQRORFVVSGFNRO-UTINFBMNSA-N