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| CAS No.: | 7284-18-6 |
|---|---|
| Name: | D-ALPHA-CHITOBIOSE OCTAACETATE |
| Article Data: | 20 |
| Molecular Structure: | |
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| Formula: | C28H40N2O17 |
| Molecular Weight: | 676.629 |
| Synonyms: | Glucopyranose,2-acetamido-4-O-(2-acetamido-2-deoxy-β-D-glucopyranosyl)-2-deoxy-,1,3,3',4',6,6'-hexaacetate, a-D- (8CI);Glucopyranose, 2-acetamido-4-O-(2-acetamido-2-deoxy-β-D-glucopyranosyl)-2-deoxy-,hexaacetate (7CI);Chitobiose octaacetate;Octaacetylchitobiose;1,3,6-tri-O-acetyl-2-(acetylamino)-2-deoxy-4-O-[3,4,6-tri-O-acetyl-2-(acetylamino)-2-deoxyhexopyranosyl]hexopyranose; |
| EINECS: | 230-709-2 |
| Density: | 1.35 g/cm3 |
| Boiling Point: | 805.3 °C at 760 mmHg |
| Flash Point: | 440.8 °C |
| Hazard Symbols: |
 Xi
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| PSA: | 243.69000 |
| LogP: | -0.90300 |
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Specification
The α-D-Glucopyranose,2-(acetylamino)-2-deoxy-4-O-[3,4,6-tri-O-acetyl-2-(acetylamino)-2-deoxy-β-D-glucopyranosyl]-,1,3,6-triacetate, with the CAS registry number 7284-18-6, is also known as Glucopyranose,2-acetamido-4-O-(2-acetamido-2-deoxy-β-D-glucopyranosyl)-2-deoxy-,1,3,3',4',6,6'-hexaacetate, a-D- (8CI). Its EINECS number is 222-432-0. This chemical's molecular formula is C28H40N2O17 and molecular weight is 676.62. What's more, its systematic name is 1,3,6-tri-O-acetyl-2-(acetylamino)-2-deoxy-4-O-[3,4,6-tri-O-acetyl-2-(acetylamino)-2-deoxyhexopyranosyl]hexopyranose.
Physical properties of α-D-Glucopyranose,2-(acetylamino)-2-deoxy-4-O-[3,4,6-tri-O-acetyl-2-(acetylamino)-2-deoxy-β-D-glucopyranosyl]-,1,3,6-triacetate are: (1)ACD/LogP: 0.51; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 0.51; (4)ACD/LogD (pH 7.4): 0.51; (5)ACD/BCF (pH 5.5): 1.43; (6)ACD/BCF (pH 7.4): 1.43; (7)ACD/KOC (pH 5.5): 45.02; (8)ACD/KOC (pH 7.4): 45.02; (9)#H bond acceptors: 19; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 18; (12)Polar Surface Area: 226.11 Å2; (13)Index of Refraction: 1.519; (14)Molar Refractivity: 151.29 cm3; (15)Molar Volume: 498.2 cm3; (16)Polarizability: 59.97×10-24 cm3; (17)Surface Tension: 54.4 dyne/cm; (18)Density: 1.35 g/cm3; (19)Flash Point: 440.8 °C; (20)Enthalpy of Vaporization: 117.08 kJ/mol; (21)Boiling Point: 805.3 °C at 760 mmHg; (22)Vapour Pressure: 5.75E-26 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: O=C(OC2C(OC1OC(C(OC(=O)C)C(OC(=O)C)C1NC(=O)C)COC(=O)C)C(OC(OC(=O)C)C2NC(=O)C)COC(=O)C)C
(2)InChI: InChI=1/C28H40N2O17/c1-11(31)29-21-26(43-17(7)37)24(20(10-40-14(4)34)45-27(21)44-18(8)38)47-28-22(30-12(2)32)25(42-16(6)36)23(41-15(5)35)19(46-28)9-39-13(3)33/h19-28H,9-10H2,1-8H3,(H,29,31)(H,30,32)
(3)InChIKey: JUYKRZRMNHWQCD-UHFFFAOYAC