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| CAS No.: | 180694-97-7 |
|---|---|
| Name: | Mimopezil |
| Molecular Structure: | |
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| Formula: | C23H23ClN2O3 |
| Molecular Weight: | 410.89 |
| Synonyms: | 5,9-Methanocycloocta[b]pyridin-2(1H)-one,5-[[(5-chloro-2-hydroxy-3-methoxyphenyl)methylene]amino]-11-ethylidene-5,6,9,10-tetrahydro-7-methyl-,[5R-(5a,9b,11E)]-;Mimopezil;N-(2-Hydroxy-3-methoxy-5-chlorobenzylidene)huperzine A;Xipulin;ZT 1; |
| Density: | 1.32 g/cm3 |
| Boiling Point: | 681.7 °C at 760 mmHg |
| Flash Point: | 366.1 °C |
| PSA: | 74.68000 |
| LogP: | 4.52550 |
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- Total:3 Page 1 of 1 1
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Specification
The systematic name of Mimopezil is 5,9-Methanocycloocta(b)pyridin-2(1H)-one, 5-(((5-chloro-2-hydroxy-3- methoxyphenyl)methylene)amino)-11-ethylidene-5,6,9,10-tetrahydro-7-methyl-, (5R-(5alpha,9beta,11E))-. With the CAS registry number 180694-97-7, it is also named as Xipulin. In addition, its molecular formula is C23H23ClN2O3 and its molecular weight is 410.89. Besides, it is used as Acetylcholinesterase (AChE) inhibitor.
The other characteristics of Mimopezil can be summarized as: (1)ACD/LogP: 4.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.24; (4)ACD/LogD (pH 7.4): 4.31; (5)ACD/BCF (pH 5.5): 688.88; (6)ACD/BCF (pH 7.4): 806.27; (7)ACD/KOC (pH 5.5): 2437.66; (8)ACD/KOC (pH 7.4): 2853.06; (9)H bond acceptors: 5; (10)H bond donors: 2; (11)Freely Rotating Bonds: 4; (12)Polar Surface Area: 70.92 Å2; (13)Index of Refraction: 1.64; (14)Molar Refractivity: 112.12 cm3; (15)Molar Volume: 311.1 cm3; (16)Polarizability: 44.45×10-24cm3; (17)Surface Tension: 46.9 dyne/cm; (18)Density: 1.32 g/cm3; (19)Flash Point: 366.1 °C; (20)Enthalpy of Vaporization: 103.61 kJ/mol; (21)Boiling Point: 681.7 °C at 760 mmHg; (22)Vapour Pressure: 3.29E-19 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES:C/C=C/1\[C@@H]2Cc3c(ccc(=O)[nH]3)[C@]1(CC(=C2)C)/N=C/c4cc(cc(c4O)OC)Cl
(2)InChI:InChI=1/C23H23ClN2O3/c1-4-17-14-7-13(2)11-23(17,18-5-6-21(27)26-19(18)9-14)25-12-15-8-16(24)10-20(29-3)22(15)28/h4-8,10,12,14,28H,9,11H2,1-3H3,(H,26,27)/b17-4+,25-12+/t14-,23+/m0/s1
(3)InChIKey:UYRWZANUXPUEPQ-ALWBHENDBV
(4)Std. InChI:InChI=1S/C23H23ClN2O3/c1-4-17-14-7-13(2)11-23(17,18-5-6-21(27)26-19(18)9-14)25-12-15-8-16(24)10-20(29-3)22(15)28/h4-8,10,12,14,28H,9,11H2,1-3H3,(H,26,27)/b17-4+,25-12+/t14-,23+/m0/s1
(5)Std. InChIKey:UYRWZANUXPUEPQ-ALWBHENDSA-N