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| CAS No.: | 83218-34-2 |
|---|---|
| Name: | DEHYDROCAVIDINE |
| Molecular Structure: | |
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| Formula: | C21H18NO4 |
| Molecular Weight: | 348.37 |
| Synonyms: | Dehydrocavidine;Hexadehydrocavidine;Benzo[a]-1,3-benzodioxolo[4,5-g]quinolizinium, 8,9-dimethoxy-6-methyl- (9CI); |
| PSA: | 40.16000 |
| LogP: | 4.01510 |
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- Total:29 Page 1 of 1 1
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Specification
The Hexadehydrothalictrifoline, with the CAS registry number 83218-34-2, is also known as Dehydrocavidine. This chemical's molecular formula is C21H18NO4 and molecular weight is 348.37. What's more, its systematic name is 8,9-Dimethoxy-6-methyl[1,3]dioxolo[4,5-h]isoquinolino[2,1-b]isoquinolin-13-ium.
Physical properties of Hexadehydrothalictrifoline are: (1)ACD/LogP: 1.266; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.27; (4)ACD/LogD (pH 7.4): 1.27; (5)ACD/BCF (pH 5.5): 5.40; (6)ACD/BCF (pH 7.4): 5.40; (7)ACD/KOC (pH 5.5): 116.29; (8)ACD/KOC (pH 7.4): 116.29; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 41.02 Å2.
You can still convert the following datas into molecular structure:
(1)SMILES: O1c4c(OC1)c3c[n+]2ccc5c(c2c(c3cc4)C)cc(OC)c(OC)c5
(2)Std. InChI: InChI=1S/C21H18NO4/c1-12-14-4-5-17-21(26-11-25-17)16(14)10-22-7-6-13-8-18(23-2)19(24-3)9-15(13)20(12)22/h4-10H,11H2,1-3H3/q+1
(3)Std. InChIKey: TWSZDJCOYVYRGM-UHFFFAOYSA-N