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| CAS No.: | 116-28-9 |
|---|---|
| Name: | Huperzine |
| Molecular Structure: | |
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| Formula: | C15H18N2O |
| Molecular Weight: | 242.32 |
| Synonyms: | Huperzia Serrata Extract;Selagnine; |
| EINECS: | 918-088-2 |
| Density: | 1.2 g/cm3 |
| Boiling Point: | 500.6 °C at 760 mmHg |
| Flash Point: | 256.6 °C |
| Appearance: | Brown to white powder |
| PSA: | 58.88000 |
| LogP: | 2.69780 |
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Specification
The systematic name of Huperzine is (5R,9S,11Z)-5-amino-11-ethylidene-7-methyl-5,8,9,10-tetrahydro-5,9-methanocycloocta[b]pyridin-2(1H)-one. With the CAS registry number 116-28-9, it is also named as Selagine. In addition, its molecular formula is C15H18N2O and molecular weight is 242.32.
The other characteristics of Huperzine can be summarized as: (1)ACD/LogP: 0.39; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 3; (5)#Freely Rotating Bonds: 1; (6)XLogP3-AA: 0; (7)Tautomer Count: 5; (8)Exact Mass: 242.141913; (9)MonoIsotopic Mass: 242.141913; (10)Topological Polar Surface Area: 55.1; (11)Heavy Atom Count: 18; (12)Complexity: 551; (13)Polar Surface Area: 23.55 Å2; (14)Index of Refraction: 1.626; (15)Molar Refractivity: 71.47 cm3; (16)Molar Volume: 201.8 cm3; (17)Polarizability: 28.33×10-24cm3; (18)Surface Tension: 49.4 dyne/cm; (19)Density: 1.2 g/cm3; (20)Flash Point: 256.6 °C; (21)Enthalpy of Vaporization: 76.93 kJ/mol; (22)Boiling Point: 500.6 °C at 760 mmHg; (23)Vapour Pressure: 3.73E-10 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@]2(N)/C=C(/C)C3
(2)InChI: InChI=1/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-5,8,10H,6-7,16H2,1-2H3,(H,17,18)/b11-3-/t10-,15+/m0/s1
(3)InChIKey: APLHEOBEIBHCHW-SEQYCRGIBO
(4)Std. InChI: InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-5,8,10H,6-7,16H2,1-2H3,(H,17,18)/b11-3-/t10-,15+/m0/s1
(5)Std. InChIKey: APLHEOBEIBHCHW-SEQYCRGISA-N