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| CAS No.: | 402856-42-2 |
|---|---|
| Name: | Tesofensine |
| Molecular Structure: | |
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| Formula: | C17H23NCl2O |
| Molecular Weight: | 0 |
| Synonyms: | Tesofensine |
| EINECS: | 1308068-626-2 |
| Density: | 1.162 g/cm3 |
| Boiling Point: | 396.629 °C at 760 mmHg |
| Flash Point: | 193.675 °C |
| PSA: | 12.47000 |
| LogP: | 4.53410 |
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Specification
The Tesofensine has CAS registry number 402856-42-2. This chemical's molecular formula is C17H23NCl2O. What's more, its systematic name is (2R,3S)-3-(3,4-Dichlorophenyl)-2-(ethoxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane.
Physical properties about the Tesofensine are: (1)ACD/LogP: 4.59; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3; (8)ACD/KOC (pH 7.4): 6; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 12.47 Å2; (13)Index of Refraction: 1.539; (14)Molar Refractivity: 88.548 cm3; (15)Molar Volume: 282.532 cm3; (16)Surface Tension: 37.293 dyne/cm; (17)Density: 1.162 g/cm3; (18)Flash Point: 193.675 °C; (19)Enthalpy of Vaporization: 64.696 kJ/mol; (20)Boiling Point: 396.629 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Clc1ccc(cc1Cl)[C@H]3CC2N(C)C(CC2)[C@@H]3COCC
(2) InChI: InChI=1/C17H23Cl2NO/c1-3-21-10-14-13(9-12-5-7-17(14)20(12)2)11-4-6-15(18)16(19)8-11/h4,6,8,12-14,17H,3,5,7,9-10H2,1-2H3/t12?,13-,14-,17?/m1/s1
(3) InChIKey: VCVWXKKWDOJNIT-YXXKGXSTBF