- Tegaserod
- Tegaserod maleate
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Cas Database |
| Name |
Tegaserod maleate |
EINECS | 630-469-2 |
| CAS No. | 189188-57-6 | Density | N/A |
| PSA | 168.38000 | LogP | 3.31610 |
| Solubility | N/A | Melting Point |
180-183 °C |
| Formula | C16H23N5O.C4H4O4 | Boiling Point | 661.4 °C at 760 mmHg |
| Molecular Weight | 417.465 | Flash Point | 353.8 °C |
| Transport Information | N/A | Appearance | white powder |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
(2E)-2-[(5-methoxy-1H-indol-3-yl)methylidene]-N-pentylhydrazinecarboximidamide (2Z)-but-2-enedioate (1:1);hydrazinecarboximidamide, 2-[(5-methoxy-1H-indol-3-yl)methylene]-N-pentyl-, (2E)-, (2Z)-2-butenedioate (1:1);Tegaserod; |
Article Data | 3 |
Tegaserod maleate Synthetic route
- 110-16-7
maleic acid
- 189188-57-6
tegaserod maleate
| Conditions | Yield |
|---|---|
| In dichloromethane; water at 30 - 35℃; for 1h; | 90% |
| Conditions | Yield |
|---|---|
| In butanone at 25 - 44℃; for 0.5 - 1h; Purification / work up; | 70.2% |
| In methanol at 25℃; for 0.5h; | |
| In methanol; dichloromethane at 25℃; for 1h; Heating / reflux; | |
| In methanol; isopropyl alcohol at 25℃; for 1h; |
Tegaserod maleate Specification
The Hydrazinecarboximidamide,2-[(5-methoxy-1H-indol-3-yl)methylene]-N-pentyl-, with the CAS registry number 189188-57-6, has the systematic name of (2E)-2-[(5-methoxy-1H-indol-3-yl)methylidene]-N-pentylhydrazinecarboximidamide (2Z)-but-2-enedioate (1:1). It is a kind of white powder, and belongs to the following product categories: Active Pharmaceutical Ingredients; Chiral Compound; Intermediates & Fine Chemicals; Pharmaceuticals; Tegaserod. And the molecular formula of the chemical is C16H23N5O.C4H4O4.
The characteristics of Hydrazinecarboximidamide,2-[(5-methoxy-1H-indol-3-yl)methylene]-N-pentyl- are as followings: (1)ACD/LogP: 2.90; (2)# of Rule of 5 Violations: 2 ; (3)#H bond acceptors: 10; (4)#H bond donors: 6; (5)#Freely Rotating Bonds: 9; (6)Polar Surface Area: 159.89 Å2; (7)Flash Point: 353.8 °C; (8)Enthalpy of Vaporization: 102.24 kJ/mol; (9)Boiling Point: 661.4 °C at 760 mmHg; (10)Vapour Pressure: 2.15E-18 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: OC(=O)/C=C\C(O)=O.CCCCCNC(=N)N\N=C\c2cnc1ccc(cc12)OC
(2)InChI: InChI=1/C16H23N5O.C4H4O4/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15;5-3(6)1-2-4(7)8/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21);1-2H,(H,5,6)(H,7,8)/b20-11+;2-1-
(3)InChIKey: CPDDZSSEAVLMRY-FEQFWAPWBQ
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