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| CAS No.: | 56293-29-9 |
|---|---|
| Name: | ALOPERINE |
| Molecular Structure: | |
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| Formula: | C15H24N2 |
| Molecular Weight: | 232.369 |
| Synonyms: | Aloperine(7CI);Ormosanine, 16,17-didehydro-9-de-2-piperidinyl-, (7a,9a)-;6,13-Methano-2H-dipyrido[1,2-a:3',2'-e]azocine,ormosanine deriv.;6,13-Methano-2H-dipyrido[1,2-a:3',2'-e]azocine,1,3,4,6,6a,7,8,9,10,12,13,13a-dodecahydro-, [6R-(6a,6ab,13a,13aa)]-; |
| EINECS: | 300-006-2 |
| Density: | 1.1g/cm3 |
| Melting Point: | 67-72 °C |
| Boiling Point: | 367.7 °C at 760 mmHg |
| Flash Point: | 155.8 °C |
| Appearance: | yellow crystalline powder |
| Hazard Symbols: | Xn |
| Risk Codes: | 22 |
| PSA: | 15.27000 |
| LogP: | 2.43570 |
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Specification
The Aloperine, with cas registry number 56293-29-9, belongs to the following product categories: Alkaloids. It has the systematic name of (6R,6aR,13R,13aS)-1,3,4,6,6a,7,8,9,10,12,13,13a-dodecahydro-2H-6,13-methanodipyrido[1,2-a:3',2'-e]azocine. What's more, this chemical is harmful if swallowed.
Physical properties about this chemical are: (1)ACD/LogP: 3.21; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.89; (4)ACD/LogD (pH 7.4): -0.56; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 6.48 Å2; (13)Index of Refraction: 1.583; (14)Molar Refractivity: 70.45 cm3; (15)Molar Volume: 210.7 cm3; (16)Polarizability: 27.93×10-24cm3; (17)Surface Tension: 44.1 dyne/cm; (18)Enthalpy of Vaporization: 61.43 kJ/mol; (19)Vapour Pressure: 1.34E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: C\2=C1/CCCN[C@H]1[C@@H]3C[C@H]/2[C@@H]4N(C3)CCCC4
(2)InChI: InChI=1/C15H24N2/c1-2-7-17-10-13-9-12(14(17)5-1)8-11-4-3-6-16-15(11)13/h8,12-16H,1-7,9-10H2/t12-,13+,14+,15+/m0/s1
(3)InChIKey: SKOLRLSBMUGVOY-GBJTYRQABL
(4)Std. InChI: InChI=1S/C15H24N2/c1-2-7-17-10-13-9-12(14(17)5-1)8-11-4-3-6-16-15(11)13/h8,12-16H,1-7,9-10H2/t12-,13+,14+,15+/m0/s1
(5)Std. InChIKey: SKOLRLSBMUGVOY-GBJTYRQASA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 154mg/kg (154mg/kg) | Zhongguo Yaoxue Zazhi. Chinese Pharmacuetical Journal. Vol. 27, Pg. 201, 1992. | |
| mouse | LD50 | intravenous | 75mg/kg (75mg/kg) | Zhongcaoyao. Chinese Traditional and Herbal Medicine. Vol. 17, Pg. 170, 1986. | |
| mouse | LD50 | oral | 869mg/kg (869mg/kg) | Zhongcaoyao. Chinese Traditional and Herbal Medicine. Vol. 18, Pg. 214, 1987. | |
| rabbit | LD50 | intravenous | 75mg/kg (75mg/kg) | Zhongguo Yaoxue Zazhi. Chinese Pharmacuetical Journal. Vol. 27, Pg. 201, 1992. | |
| rat | LD50 | intravenous | 75mg/kg (75mg/kg) | Zhongguo Yaoxue Zazhi. Chinese Pharmacuetical Journal. Vol. 27, Pg. 201, 1992. | |
| rat | LD50 | oral | 480mg/kg (480mg/kg) | Zhongguo Yaoli Xuebao. Acta Pharmacologica Sinica. Chinese Journal of Pharmacology. Vol. 10, Pg. 360, 1989. |