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| CAS No.: | 522-66-7 |
|---|---|
| Name: | HYDROQUININE |
| Molecular Structure: | |
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| Formula: | C20H26N2O2 |
| Molecular Weight: | 326.439 |
| Synonyms: | Hydroquinine(6CI,7CI,8CI);(-)-10,11-Dihydroquinine;(-)-Dihydroquinine;(-)-Hydroquinine;10,11-Dihydroquinine;Dihydroquinine;NSC 41799; |
| EINECS: | 208-334-0 |
| Density: | 1.2 g/cm3 |
| Melting Point: | 168-176 °C |
| Boiling Point: | 498.4 °C at 760 mmHg |
| Flash Point: | 255.2 °C |
| Solubility: | 99.99mg/L(20 oC) |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 45.59000 |
| LogP: | 3.33510 |
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Specification
The Hydroquinine, with the CAS registry number 522-66-7, is also known as Dihydroquinine. Its EINECS registry number is 208-334-0. This chemical's molecular formula is C20H26N2O2 and molecular weight is 326.43. What's more, its IUPAC name is (R)-(5-Ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl) methanol and systematic name is called (8α,9R)-6'-Methoxy-10,11-dihydrocinchonan-9-ol. It is an organic compound and as a cinchona alkaloid closely related to quinine.
Physical properties about Hydroquinine are: (1) ACD/LogP: 3.77; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 0.62; (4) ACD/LogD (pH 7.4): 1.42; (5) ACD/BCF (pH 5.5): 1; (6) ACD/BCF (pH 7.4): 1.95; (7) ACD/KOC (pH 5.5): 1.9; (8) ACD/KOC (pH 7.4): 12.14; (9) #H bond acceptors: 4; (10) #H bond donors: 1; (11) #Freely Rotating Bonds: 5; (12) Polar Surface Area: 34.59 Å2; (13) Index of Refraction: 1.626; (14) Molar Refractivity: 96.01 cm3; (15) Molar Volume: 271 cm3; (16) Surface Tension: 55.4 dyne/cm; (17) Density: 1.2 g/cm3; (18) Flash Point: 255.2 °C; (19) Enthalpy of Vaporization: 80.72 kJ/mol; (20) Boiling Point: 498.4 °C at 760 mmHg; (21) Vapour Pressure: 9.45E-11 mmHg at 25 °C; (22) Melting Point: 168-176 °C.
When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system, skin and may cause inflammation to the skin or other mucous membranes. Therefore, you should wear suitable protective clothing. And in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: O(c4cc1c(nccc1[C@@H](O)[C@H]2N3CC[C@@H](C2)[C@@H](CC)C3)cc4)C
(2) InChI: InChI=1/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14-,19-,20+/m0/s1
(3) InChIKey: LJOQGZACKSYWCH-WZBLMQSHBC