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CAS No.: | 4515-24-6 |
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Name: | 2-ACETAMIDO-2-DEOXY-3,4,6-TRI-O-ACETYL-BETA-D-GLUCOPYRANOSYLAMINE |
Article Data: | 1 |
Molecular Structure: | |
Formula: | C14H22N2O8 |
Molecular Weight: | 346.337 |
Synonyms: | Glucopyranosylamine,2-acetamido-2-deoxy-, 3,4,6-triacetate (7CI);Glucopyranosylamine,2-acetamido-2-deoxy-, 3,4,6-triacetate, b-D- (8CI); |
Density: | 1.293 g/cm3 |
Melting Point: | 203-205°C |
Boiling Point: | 514.456 °C at 760 mmHg |
Flash Point: | 264.934 °C |
PSA: | 143.25000 |
LogP: | -0.30760 |
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The CAS registry number of b-D-Glucopyranosylamine, 2-(acetylamino)-2-deoxy-,3,4,6-triacetate is 4515-24-6. The systematic name is [(3S,4R,5S,6R)-5-acetamido-3,4-diacetoxy-6-amino-tetrahydropyran-2-yl]methyl acetate. In addition, the molecular formula is C14H22N2O8 and the molecular weight is 346.33. What's more, it should be stored in a cool and dry place.
Physical properties about b-D-Glucopyranosylamine, 2-(acetylamino)-2-deoxy-,3,4,6-triacetate are: (1)# of Rule of 5 Violations: 1; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 2.492; (6)#H bond acceptors: 10; (7)#H bond donors: 3; (8)#Freely Rotating Bonds: 9; (9)Polar Surface Area: 143.25 Å2; (10)Index of Refraction: 1.505; (11)Molar Refractivity: 79.417 cm3; (12)Molar Volume: 267.751 cm3; (13)Polarizability: 31.483 ×10-24cm3; (14)Surface Tension: 49.753 dyne/cm; (15)Density: 1.293 g/cm3; (16)Flash Point: 264.934 °C; (17)Enthalpy of Vaporization: 78.61 kJ/mol; (18)Boiling Point: 514.456 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: CC(=O)N[C@H]1[C@H]([C@@H](C(O[C@H]1N)COC(=O)C)OC(=O)C)OC(=O)C
(2)InChI: InChI=1/C14H22N2O8/c1-6(17)16-11-13(23-9(4)20)12(22-8(3)19)10(24-14(11)15)5-21-7(2)18/h10-14H,5,15H2,1-4H3,(H,16,17)/t10?,11-,12+,13+,14+/m0/s1
(3)InChIKey: DKGKXBJJPLBTOQ-ZPJPVDRXBT