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| CAS No.: | 116539-60-7 |
|---|---|
| Name: | (R)-Duloxetine |
| Molecular Structure: | |
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| Formula: | C18H19ONS |
| Molecular Weight: | 297.421 |
| Synonyms: | 2-Thiophenepropanamine,N-methyl-g-(1-naphthalenyloxy)-, (R)-;(R)-N-Methyl-3-(1-naphthoxy)-3-(2-thienyl)propylamine; |
| EINECS: | 1312995-182-4 |
| Density: | 1.158 g/cm3 |
| Boiling Point: | 466.2 °C at 760 mmHg |
| Flash Point: | 235.7 °C |
| PSA: | 49.50000 |
| LogP: | 5.82380 |
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Specification
The (R)-Duloxetine, with the CAS registry number 116539-60-7, is also known as (R)-N-Methyl-gama-(1-naphthalenyloxy)-2-thiophenepropanamine. It belongs to the product category of Pharmaceutical intermediate. This chemical's molecular formula is C18H19ONS and molecular weight is 297.41. Its systematic name is called (3R)-N-methyl-3-(naphthalen-1-yloxy)-3-thiophen-2-ylpropan-1-amine.
Physical properties of (R)-Duloxetine: (1)ACD/LogP: 3.73; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.65; (4)ACD/LogD (pH 7.4): 1.24; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1.29; (7)ACD/KOC (pH 5.5): 2.11; (8)ACD/KOC (pH 7.4): 8.15; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Index of Refraction: 1.627; (13)Molar Refractivity: 91.14 cm3; (14)Molar Volume: 256.8 cm3; (15)Surface Tension: 46 dyne/cm; (16)Density: 1.158 g/cm3; (17)Flash Point: 235.7 °C; (18)Enthalpy of Vaporization: 72.79 kJ/mol; (19)Boiling Point: 466.2 °C at 760 mmHg; (20)Vapour Pressure: 7.23E-09 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O(c1cccc2c1cccc2)[C@@H](c3sccc3)CCNC
(2)InChI: InChI=1/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m1/s1
(3)InChIKey: ZEUITGRIYCTCEM-QGZVFWFLBL