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| CAS No.: | 634908-75-1 |
|---|---|
| Name: | N-[2-[4-(2-METHOXYPHENYL)-1-PIPERAZINYL]ETHYL]-N-2-PYRIDINYL-CYCLOHEXANECARBOXAMIDE MALEATE |
| Molecular Structure: | |
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| Formula: | C25H34N4O2·xC4H4O4 |
| Molecular Weight: | 538.644 |
| Synonyms: | N-{2-[4-(2-Methoxyphenyl)piperazin-1-yl]ethyl}-N-(pyridin-2-yl)cyclohexanecarboxamide (2Z)-but-2-enedioate (1:1);Cyclohexanecarboxamide, N-[2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl]-N-2-pyridinyl-, (2Z)-2-butenedioate (1:x); |
| Boiling Point: | 594.8 °C at 760 mmHg |
| Flash Point: | 313.5 °C |
| Solubility: | 25 mg/mL in water |
| Appearance: | white solid |
| PSA: | 123.51000 |
| LogP: | 3.54040 |
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Specification
The WAY-100635 maleate, with the CAS registry number 634908-75-1, is also known as Cyclohexanecarboxamide, N-[2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl]-N-2-pyridinyl-, (2Z)-2-butenedioate (1:x). This chemical's molecular formula is C25H34N4O2·xC4H4O4. What's more, its systematic name is N-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}-N-(pyridin-2-yl)cyclohexanecarboxamide (2Z)-but-2-enedioate (1:x).
Physical properties of WAY-100635 maleate are: (1)ACD/LogP: 3.24; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 6; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 7; (6)Polar Surface Area: 48.91 Å2; (7)Flash Point: 313.5 °C; (8)Enthalpy of Vaporization: 88.65 kJ/mol; (9)Boiling Point: 594.8 °C at 760 mmHg; (10)Vapour Pressure: 4.09E-14 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)\C=C/C(=O)O.O=C(N(c1ncccc1)CCN3CCN(c2ccccc2OC)CC3)C4CCCCC4
(2)Std. InChI: InChI=1S/C25H34N4O2.C4H4O4/c1-31-23-12-6-5-11-22(23)28-18-15-27(16-19-28)17-20-29(24-13-7-8-14-26-24)25(30)21-9-3-2-4-10-21;5-3(6)1-2-4(7)8/h5-8,11-14,21H,2-4,9-10,15-20H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
(3)Std. InChIKey: XIGAHNVCEFUYOV-BTJKTKAUSA-N