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| CAS No.: | 92264-81-8 |
|---|---|
| Name: | Hydroxybupropione |
| Molecular Structure: | |
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| Formula: | C13H18ClNO2 |
| Molecular Weight: | 255.744 |
| Synonyms: | Hydroxybupropione;1-(3-Chlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one; |
| EINECS: | 200-835-2 |
| Density: | 1.15 g/cm3 |
| Melting Point: | 121-123 °C |
| Boiling Point: | 393.9 °C at 760 mmHg |
| Flash Point: | 192 °C |
| Appearance: | Off-White Solid |
| Hazard Symbols: | F,Xn |
| Risk Codes: | 11-20/21/22-36 |
| Safety: | 16-36/37 |
| PSA: | 49.33000 |
| LogP: | 2.66260 |
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- Total:16 Page 1 of 1 1
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Specification
The CAS register number of Hydroxybupropione is 92264-81-8. It also can be called as 1-Propanone,1-(3-chlorophenyl)-2-[(2-hydroxy-1,1-dimethylethyl)amino]- and the systematic name about this chemical is 1-(3-chlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one. The molecular formula about this chemical is C13H18ClNO2 and the molecular weight is 255.74. It belongs to the following product categories which include Bupropion; Intermediates & Fine Chemicals; Metabolites & Impurities; Pharmaceuticals and so on. This chemical is a metabolite of Bupropion and it can be used as an antidepressant.
Physical properties about Hydroxybupropione are: (1)ACD/LogP: 2.68; (2)ACD/LogD (pH 5.5): 1.96; (3)ACD/LogD (pH 7.4): 2.65; (4)ACD/BCF (pH 5.5): 12.3; (5)ACD/BCF (pH 7.4): 60.36; (6)ACD/KOC (pH 5.5): 131.59; (7)ACD/KOC (pH 7.4): 645.55; (8)#H bond acceptors: 3; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 29.54Å2; (12)Index of Refraction: 1.537; (13)Molar Refractivity: 69.39 cm3; (14)Molar Volume: 222.1 cm3; (15)Polarizability: 27.51x10-24cm3; (16)Surface Tension: 41.6 dyne/cm; (17)Enthalpy of Vaporization: 67.9 kJ/mol; (18)Boiling Point: 393.9 °C at 760 mmHg; (19)Vapour Pressure: 6.55E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1cc(Cl)ccc1)C(NC(C)(C)CO)C
(2)InChI: InChI=1/C13H18ClNO2/c1-9(15-13(2,3)8-16)12(17)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3
(3)InChIKey: AKOAEVOSDHIVFX-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C13H18ClNO2/c1-9(15-13(2,3)8-16)12(17)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3
(5)Std. InChIKey: AKOAEVOSDHIVFX-UHFFFAOYSA-N