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| CAS No.: | 16562-13-3 |
|---|---|
| Name: | L-SPD |
| Molecular Structure: | |
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| Formula: | C19H21NO4 |
| Molecular Weight: | 327.38 |
| Synonyms: | 13aa-Berbine-2,10-diol,3,9-dimethoxy- (8CI);6H-Dibenzo[a,g]quinolizine-2,10-diol,5,8,13,13a-tetrahydro-3,9-dimethoxy-, (S)-;(-)-Stepholidine;Stepholidine;l-Stepholidine; |
| Density: | 1.37 g/cm3 |
| Melting Point: | 120-122°C |
| Boiling Point: | 524 °C at 760 mmHg |
| Flash Point: | 270.7 °C |
| PSA: | 62.16000 |
| LogP: | 2.70840 |
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Specification
This chemical is called Stepholidine, and its systematic name is (13aS)-3,9-dimethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline-2,10-diol. With the CAS registry number is 16562-13-3, its product categories are Heterocyclic Compounds; Heterocycles. Additionally, this chemical, pink solid, is often used as Agonist / antagonist.
Other characteristics of the Stepholidine can be summarised as followings: (1)ACD/LogP: 2.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.81; (4)ACD/LogD (pH 7.4): 2.06; (5)ACD/BCF (pH 5.5): 1.15; (6)ACD/BCF (pH 7.4): 20.24; (7)ACD/KOC (pH 5.5): 15.81; (8)ACD/KOC (pH 7.4): 279.05; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 40.16 Å2; (13)Index of Refraction: 1.679; (14)Molar Refractivity: 90.16 cm3; (15)Molar Volume: 238.6 cm3; (16)Polarizability: 35.74×10-24cm3; (17)Surface Tension: 68.7 dyne/cm; (18)Density: 1.37 g/cm3; (19)Flash Point: 270.7 °C; (20)Enthalpy of Vaporization: 82.78 kJ/mol; (21)Boiling Point: 524 °C at 760 mmHg; (22)Vapour Pressure: 1.34E-11 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O(c1c4c(ccc1O)C[C@H]3c2c(cc(OC)c(O)c2)CCN3C4)C
2.InChI: InChI=1/C19H21NO4/c1-23-18-8-12-5-6-20-10-14-11(3-4-16(21)19(14)24-2)7-15(20)13(12)9-17(18)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/t15-/m0/s1
3.InChIKey: JKPISQIIWUONPB-HNNXBMFYBD
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 358mg/kg (358mg/kg) | LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION | Zhongguo Yaoli Xuebao. Acta Pharmacologica Sinica. Chinese Journal of Pharmacology. Vol. 7, Pg. 522, 1986. Link to PubMed |
| mouse | LD50 | oral | 928mg/kg (928mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION | Zhongguo Yaoli Xuebao. Acta Pharmacologica Sinica. Chinese Journal of Pharmacology. Vol. 6, Pg. 156, 1985. Link to PubMed |