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CAS No.: | 79541-46-1 |
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Name: | 4-azidophlorhizin |
Molecular Structure: | |
Formula: | C21H23N3O9 |
Molecular Weight: | 461.42 |
Synonyms: | 2-[3-(4-azidophenyl)propanoyl]-3,5-dihydroxyphenyl β-D-glucopyranoside;1-Propanone, 3-(4-azidophenyl)-1-(2-(β-D-glucopyranosyloxy)-4,6-dihydroxyphenyl)-;2'-O-(β-D-Glucopyranosyl)-4-azidophloretin;4-Azidophlorizin;2'-O-(beta-D-Glucopyranosyl)-4-azidophloretin; |
Melting Point: | 168-170°C dec. |
The 1-Propanone,3-(4-azidophenyl)-1-[2-(b-D-glucopyranosyloxy)-4,6-dihydroxyphenyl]-, with the CAS registry number 79541-46-1, has the systematic name of 2-[3-(4-azidophenyl)propanoyl]-3,5-dihydroxyphenyl β-D-glucopyranoside. And the molecular formula of this chemical is C21H23N3O9. It is a kind of organics, and should be stored in the dry and cool environment.
The physical properties of 1-Propanone,3-(4-azidophenyl)-1-[2-(b-D-glucopyranosyloxy)-4,6-dihydroxyphenyl]- are as following: (1)ACD/LogP: 1.56; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 1.54; (4)ACD/LogD (pH 7.4): 0.94; (5)ACD/BCF (pH 5.5): 8.69; (6)ACD/BCF (pH 7.4): 2.15; (7)ACD/KOC (pH 5.5): 161.97; (8)ACD/KOC (pH 7.4): 40.11; (9)#H bond acceptors: 12; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 14; (12)Polar Surface Area: 103.27 Å2.
You can still convert the following datas into molecular structure:
(1)SMILES: [N-]=[N+]=N/c1ccc(cc1)CCC(=O)c3c(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)cc(O)cc3O
(2)InChI: InChI=1/C21H23N3O9/c22-24-23-11-4-1-10(2-5-11)3-6-13(27)17-14(28)7-12(26)8-15(17)32-21-20(31)19(30)18(29)16(9-25)33-21/h1-2,4-5,7-8,16,18-21,25-26,28-31H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
(3)InChIKey: AXCDEMZKQHNYNE-QNDFHXLGBG