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CAS No.: | 17833-43-1 |
---|---|
Name: | 4-METHYLUMBELLIFERYL-ALPHA-D-GLUCOPYRANOSIDE HYDRATE |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C16H18O8 |
Molecular Weight: | 338.314 |
Synonyms: | Coumarin,7-(a-D-glucopyranosyloxy)-4-methyl-(8CI);4-Methylumbelliferyl a-D-glucopyranoside;4-Methylumbelliferyl a-D-glucose;4-Methylumbelliferyl a-D-glucoside;4'-Methylumbelliferyl a-D-glucopyranoside; |
EINECS: | 241-794-0 |
Density: | 1.522 g/cm3 |
Melting Point: | 171-173 °C |
Boiling Point: | 626.9 °C at 760 mmHg |
Flash Point: | 233.9 °C |
Solubility: | DMSO: 50 mg/mL, clear, colorless to faintly yellow |
Safety: | 22-24/25 |
PSA: | 129.59000 |
LogP: | -0.71990 |
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The 2H-1-Benzopyran-2-one,7-(a-D-glucopyranosyloxy)-4-methyl-, with the CAS registry number 17833-43-1 and EINECS registry number 241-794-0, has the systematic name of 4-methyl-2-oxo-2H-chromen-7-yl alpha-D-glucopyranoside. It is a kind of white to off-white crystalline powder, and should be stored at 2-8°C. And the molecular formula of the chemical is C16H18O8. What's more, while dealing with this chemical, you should not breathe dust and then try to avoid contacting with skin and eyes.
The characteristics of 2H-1-Benzopyran-2-one,7-(a-D-glucopyranosyloxy)-4-methyl- are as followings: (1)ACD/LogP: -0.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.46; (4)ACD/LogD (pH 7.4): -0.46; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 13.32; (8)ACD/KOC (pH 7.4): 13.32; (9)#H bond acceptors: 8; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 81.68 Å2; (13)Index of Refraction: 1.641; (14)Molar Refractivity: 80.17 cm3; (15)Molar Volume: 222.1 cm3; (16)Polarizability: 31.78 10-24cm3; (17)Surface Tension: 73.1 dyne/cm; (18)Density: 1.522 g/cm3; (19)Flash Point: 233.9 °C; (20)Enthalpy of Vaporization: 97.54 kJ/mol; (21)Boiling Point: 626.9 °C at 760 mmHg; (22)Vapour Pressure: 1.39E-16 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C/2Oc3cc(O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)ccc3\C(=C\2)C
(2)InChI: InChI=1/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16+/m1/s1
(3)InChIKey: YUDPTGPSBJVHCN-JZYAIQKZBA