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| CAS No.: | 83015-26-3 |
|---|---|
| Name: | (R)-Tomoxetine |
| Article Data: | 27 |
| Molecular Structure: | |
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| Formula: | C17H21NO |
| Molecular Weight: | 255.36 |
| Synonyms: | Benzenepropanamine,N-methyl-g-(2-methylphenoxy)-, (R)-;(-)-Tomoxetine;Atomoxetine;Tomoxetine; |
| EINECS: | 617-427-9 |
| Density: | 1.023 g/cm3 |
| Boiling Point: | 389 °C at 760 mmHg |
| Flash Point: | 164.1 °C |
| Safety: | 22-24/25 |
| PSA: | 21.26000 |
| LogP: | 4.33020 |
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Specification
The Benzenepropanamine,N-methyl-gamma-(2-methylphenoxy)-, (gammaR)-, with the CAS registry number 83015-26-3, is also known as (gammaR)-N-Methyl-g-(2-methylphenoxy)benzenepropanamine. It belongs to the product categories of Inhibitors; Pharmacetes & Fine Chemicalsuticals. This chemical's molecular formula is C17H21NO and formula weight is 255.35. What's more, its IUPAC name is called (3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine. When you are using this chemical, please be careful not to breathe dust and avoid contact with skin and eyes. This chemical is active at novel site on receptor-operated calcium channels useful for treatment of neurological disorders and diseases.
Physical properties of Benzenepropanamine,N-methyl-gamma-(2-methylphenoxy)-, (gammaR)-: (1)ACD/LogP: 3.28; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.2; (4)ACD/LogD (pH 7.4): 0.71; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.19; (8)ACD/KOC (pH 7.4): 3.91; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 12.47 Å2; (13)Index of Refraction: 1.552; (14)Molar Refractivity: 79.74 cm3; (15)Molar Volume: 249.4 cm3; (16)Polarizability: 31.61×10-24cm3; (17)Surface Tension: 38 dyne/cm; (18)Density: 1.023 g/cm3; (19)Flash Point: 164.1 °C; (20)Enthalpy of Vaporization: 63.82 kJ/mol; (21)Boiling Point: 389 °C at 760 mmHg; (22)Vapour Pressure: 2.95E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES:O(c1ccccc1C)[C@@H](c2ccccc2)CCNC
(2)InChI:InChI=1/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
(3)InChIKey:VHGCDTVCOLNTBX-QGZVFWFLBV