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| CAS No.: | 518-69-4 |
|---|---|
| Name: | Corydaline |
| Molecular Structure: | |
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| Formula: | C22H27NO4 |
| Molecular Weight: | 369.461 |
| Synonyms: | (+)-Corydaline;d-Corydaline;13abeta-Berbine, 2,3,9,10-tetramethoxy-13alpha-methyl- (8CI);13a-beta-Berbine, 2,3,9,10-tetramethoxy-13-alpha-methyl- (8CI);2,3,9,10-tetramethoxy-13beta-methyl-13abeta-berbine;Corydalin;5-21-06-00173 (Beilstein Handbook Reference);Corydaline, (+ )-;(13S,13aR)-2,3,9,10-tetramethoxy-13-methyl-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline;6H-Dibenzo(a,g)quinolizine, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-13-methyl-, (13S-E)-;6H-Dibenzo[a,g]quinolizine, 5,8,13,13a-tetrahydro-2,3,9, 10-tetramethoxy-13-methyl-, (13S-trans)-;Berbine, 2,3,9,10-tetramethoxy-13-methyl-;6H-Dibenzo(a,g)quinolizine, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-13-methyl-, (13S-trans)- (9CI);Berbine, 2,3,9, 10-tetramethoxy-13-methyl-;13a.beta.-Berbine, 2,3,9,10-tetramethoxy-13.alpha.-methyl-;CORYDALINE, 96%; |
| Density: | 1.21g/cm3 |
| Melting Point: | 135° |
| Boiling Point: | 482.3 °C at 760 mmHg |
| Flash Point: | 135.7 °C |
| PSA: | 40.16000 |
| LogP: | 3.87540 |
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Specification
The Corydaline, with CAS registry number 518-69-4, belongs to the following product categorie: Alkaloids. Its systematic name and its IUPAC name are the same, which is (13S,13aR)-2,3,9,10-tetramethoxy-13-methyl-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline. Besides this, it is also called 2,3,9,10-Tetramethoxy-13a-methyl-13ab-berbine.
Physical properties about this chemical are: (1)ACD/LogP: 4.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.09; (4)ACD/LogD (pH 7.4): 4.13; (5)ACD/BCF (pH 5.5): 71.94; (6)ACD/BCF (pH 7.4): 789.98; (7)ACD/KOC (pH 5.5): 361.48; (8)ACD/KOC (pH 7.4): 3969.59; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 40.16 Å2; (13)Index of Refraction: 1.6; (14)Molar Refractivity: 104.44 cm3; (15)Molar Volume: 305.2 cm3; (16)Polarizability: 41.4×10-24cm3; (17)Surface Tension: 50 dyne/cm; (18)Enthalpy of Vaporization: 74.72 kJ/mol; (19)Vapour Pressure: 1.84E-09 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O(c1c4c(ccc1OC)[C@@H]([C@@H]3c2c(cc(OC)c(OC)c2)CCN3C4)C)C
(2)InChI: InChI=1/C22H27NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-11,13,21H,8-9,12H2,1-5H3/t13-,21+/m0/s1
(3)InChIKey: VRSRXLJTYQVOHC-YEJXKQKIBZ
(4)Std. InChI: InChI=1S/C22H27NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-11,13,21H,8-9,12H2,1-5H3/t13-,21+/m0/s1
(5)Std. InChIKey: VRSRXLJTYQVOHC-YEJXKQKISA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 136mg/kg (136mg/kg) | Federation Proceedings, Federation of American Societies for Experimental Biology. Vol. 5, Pg. 163, 1946. |