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CAS No.: | 103548-82-9 |
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Name: | Huperzine B |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C16H20N2O |
Molecular Weight: | 256.348 |
Synonyms: | Lycodin-1(18H)-one,8,15-didehydro-;(-)-Huperzine B;1H-5,10b-Propeno-1,7-phenanthrolin-8(7H)-one,2,3,4,4a,5,6-hexahydro-12-methyl-, [4aR-(4aa,5a,10ba)]-;8,15-Didehydro-1,18-dihydro-1-oxolycodine;Fordimine;Huperzine B; |
Density: | 1.21 g/cm3 |
Boiling Point: | 533.5 °C at 760 mmHg |
Flash Point: | 216.4 °C |
PSA: | 44.89000 |
LogP: | 2.42090 |
The systematic name of Huperzine B is (4aR,5S,10bR)-12-methyl-2,3,4,4a,5,6-hexahydro-1H-5,10b-prop[1]eno-1,7-phenanthrolin-8(7H)-one. With the CAS registry number 103548-82-9, it is also named as Lycodin-1(18H)-one, 8,15-didehydro-. The product's category is Reference Substance. In addition, its molecular formula is C16H20N2O and molecular weight is 256.34.
The other characteristics of Huperzine B can be summarized as: (1)ACD/LogP: 1.98; (2)#H bond acceptors: 3; (3)#H bond donors: 2; (4)Polar Surface Area: 23.55 Å2; (5)Index of Refraction: 1.623; (6)Molar Refractivity: 74.39 cm3; (7)Molar Volume: 210.7 cm3; (8)Polarizability: 29.49×10-24cm3; (9)Surface Tension: 49.3 dyne/cm; (10)Density: 1.21 g/cm3; (11)Flash Point: 216.4 °C; (12)Enthalpy of Vaporization: 80.96 kJ/mol; (13)Boiling Point: 533.5 °C at 760 mmHg; (14)Vapour Pressure: 1.84E-11 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C1/C=C\C2=C(/N1)C[C@H]3/C=C(/C)C[C@]24NCCC[C@H]34
(2)InChI: InChI=1/C16H20N2O/c1-10-7-11-8-14-13(4-5-15(19)18-14)16(9-10)12(11)3-2-6-17-16/h4-5,7,11-12,17H,2-3,6,8-9H2,1H3,(H,18,19)/t11-,12+,16-/m0/s1
(3)InChIKey: YYWGABLTRMRUIT-OZVIIMIRBD
(4)Std. InChI: InChI=1S/C16H20N2O/c1-10-7-11-8-14-13(4-5-15(19)18-14)16(9-10)12(11)3-2-6-17-16/h4-5,7,11-12,17H,2-3,6,8-9H2,1H3,(H,18,19)/t11-,12+,16-/m0/s1
(5)Std. InChIKey: YYWGABLTRMRUIT-OZVIIMIRSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 25125ug/kg (25.125mg/kg) | SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION | Zhongguo Yaoli Xuebao. Acta Pharmacologica Sinica. Chinese Journal of Pharmacology. Vol. 8, Pg. 117, 1987. |
rat | LD50 | intraperitoneal | 43841ug/kg (43.841mg/kg) | SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION | Zhongguo Yaoli Xuebao. Acta Pharmacologica Sinica. Chinese Journal of Pharmacology. Vol. 8, Pg. 117, 1987. |