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Cas Database |
| Name |
Tetrabenzyl-voglibose |
EINECS | 1592732-453-0 |
| CAS No. | 115250-39-0 | Density | 1.24 g/cm3 |
| PSA | 109.64000 | LogP | 4.79650 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C38H45NO7 | Boiling Point | 784.1 °C at 760 mmHg |
| Molecular Weight | 627.778 | Flash Point | 428 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
2-({(2S,4S,5S)-2,3,4-Tris(benzyloxy)-5-[(benzyloxy)methyl]-5-hydroxycyclohexyl}amino)propane-1,3-diol;1,3-Propanediol, 2-[[(2S,4S,5S)-5-hydroxy-2,3,4-tris(phenylmethoxy)-5-[(phenylmethoxy)methyl]cyclohexyl]amino]-; |
Article Data | 3 |
Tetrabenzyl-voglibose Synthetic route
- 115250-38-9
(1S)-(1(OH),2,4/1,3)-2,3,4-Tri-O-benzyl-1-C-<(benzyloxy)methyl>-5-oxo-1,2,3,4-cyclohexanetetrol
- 534-03-2
serinol
- 115250-39-0
(1S)-(1(OH),2,4,5/1,3)-2,3,4-tri-O-benzyl-5-<<2-hydroxy-1-(hydroxymethyl)ethyl>amino>-1-C-<(benzyloxy)methyl>-1,2,3,4-cyclohexanetetrol
| Conditions | Yield |
|---|---|
| With sodium cyanoborohydride In methanol for 16h; Ambient temperature; | 75% |
- 140926-94-9
tetra-O-benzylvaliolamine
- 534-03-2
serinol
- 115250-39-0
(1S)-(1(OH),2,4,5/1,3)-2,3,4-tri-O-benzyl-5-<<2-hydroxy-1-(hydroxymethyl)ethyl>amino>-1-C-<(benzyloxy)methyl>-1,2,3,4-cyclohexanetetrol
| Conditions | Yield |
|---|---|
| Stage #1: tetra-O-benzylvaliolamine; serinol In methanol at 20℃; for 1h; Stage #2: With sodium cyanoborohydride In methanol Stage #3: With hydrogenchloride In methanol; water pH=8.0; |
- 96-26-4
dihydroxyacetone
- 140926-94-9
tetra-O-benzylvaliolamine
- 115250-39-0
(1S)-(1(OH),2,4,5/1,3)-2,3,4-tri-O-benzyl-5-<<2-hydroxy-1-(hydroxymethyl)ethyl>amino>-1-C-<(benzyloxy)methyl>-1,2,3,4-cyclohexanetetrol
| Conditions | Yield |
|---|---|
| Stage #1: dihydroxyacetone; tetra-O-benzylvaliolamine In methanol at 20 - 30℃; for 0.5 - 1h; Stage #2: With hydrogenchloride; sodium cyanoborohydride In methanol; water pH=~ 6.0; Product distribution / selectivity; |
- 115250-39-0
(1S)-(1(OH),2,4,5/1,3)-2,3,4-tri-O-benzyl-5-<<2-hydroxy-1-(hydroxymethyl)ethyl>amino>-1-C-<(benzyloxy)methyl>-1,2,3,4-cyclohexanetetrol
- 83480-29-9
voglibose
| Conditions | Yield |
|---|---|
| With formic acid; palladium In methanol Ambient temperature; | 94% |
| With boron trifluoride diethyl etherate; diisopropylamine In tetrahydrofuran at 15 - 30℃; Reagent/catalyst; Solvent; | 82.86% |
| With hydrogenchloride; hydrogen; palladium 10% on activated carbon In tetrahydrofuran; methanol; water at 20℃; under 2206.72 - 2574.5 Torr; for 3h; |
- 115250-39-0
(1S)-(1(OH),2,4,5/1,3)-2,3,4-tri-O-benzyl-5-<<2-hydroxy-1-(hydroxymethyl)ethyl>amino>-1-C-<(benzyloxy)methyl>-1,2,3,4-cyclohexanetetrol
B
- 83480-29-9
voglibose
| Conditions | Yield |
|---|---|
| With formic acid; palladium on activated charcoal In methanol; water Inert atmosphere; | A 0.7 g B 16 g |
Tetrabenzyl-voglibose Specification
The systematic name of Tetrabenzyl-voglibose is 2-({(2S,4S,5S)-2,3,4-tris(benzyloxy)-5-[(benzyloxy)methyl]-5-hydroxycyclohexyl}amino)propane-1,3-diol. With the CAS registry number 115250-39-0, it is also named as 1,3-Propanediol, 2-[[(2S,4S,5S)-5-hydroxy-2,3,4-tris(phenylmethoxy)-5-[(phenylmethoxy)methyl]cyclohexyl]amino]-. In addition, its molecular formula is C38H45NO7 and molecular weight is 627.77.
The other characteristics of Tetrabenzyl-voglibose can be summarized as: (1)ACD/LogP: 7.65; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 5.62; (4)ACD/LogD (pH 7.4): 7.26; (5)#H bond acceptors: 8; (6)#H bond donors: 4; (7)#Freely Rotating Bonds: 20; (8)Polar Surface Area: 109.64 Å2; (9)Index of Refraction: 1.629; (10)Molar Refractivity: 178.79 cm3; (11)Molar Volume: 502.8 cm3; (12)Polarizability: 70.88×10-24cm3; (13)Surface Tension: 60.6 dyne/cm; (14)Density: 1.24 g/cm3; (15)Flash Point: 428 °C; (16)Enthalpy of Vaporization: 119.66 kJ/mol; (17)Boiling Point: 784.1 °C at 760 mmHg; (18)Vapour Pressure: 6.73E-26 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: c1ccc(cc1)COCC2(CC(C(C(C2OCc3ccccc3)OCc4ccccc4)OCc5ccccc5)NC(CO)CO)O
(2)InChI: InChI=1/C38H45NO7/c40-22-33(23-41)39-34-21-38(42,28-43-24-29-13-5-1-6-14-29)37(46-27-32-19-11-4-12-20-32)36(45-26-31-17-9-3-10-18-31)35(34)44-25-30-15-7-2-8-16-30/h1-20,33-37,39-42H,21-28H2/t34,35-,36,37-,38-/m0/s1
(3)InChIKey: DYSHUNINHUTCLX-GZLOPLGZBH
(4)Std. InChI: InChI=1S/C38H45NO7/c40-22-33(23-41)39-34-21-38(42,28-43-24-29-13-5-1-6-14-29)37(46-27-32-19-11-4-12-20-32)36(45-26-31-17-9-3-10-18-31)35(34)44-25-30-15-7-2-8-16-30/h1-20,33-37,39-42H,21-28H2/t34,35-,36,37-,38-/m0/s1
(5)Std. InChIKey: DYSHUNINHUTCLX-GZLOPLGZSA-N
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