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| CAS No.: | 95233-18-4 |
|---|---|
| Name: | Atovaquone |
| Article Data: | 15 |
| Molecular Structure: | |
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| Formula: | C22H19ClO3 |
| Molecular Weight: | 366.844 |
| Synonyms: | 1,4-Naphthalenedione,2-[4-(4-chlorophenyl)cyclohexyl]-3-hydroxy-, trans-;Acuvel;Mepron;Mepron (antipneumocystic);Wellvone; |
| Density: | 1.349 g/cm3 |
| Melting Point: | 216-219 °C |
| Boiling Point: | 542.2 °C at 760 mmHg |
| Flash Point: | 281.7 °C |
| Appearance: | yellow to orange crystalline solid |
| Hazard Symbols: | N |
| Risk Codes: | 50/53 |
| Safety: | 60-61 |
| PSA: | 54.37000 |
| LogP: | 5.50510 |
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Specification
Atovaquone, its cas register number is 95233-18-4. It also can be called 2-(trans-4-(p-Chlorophenyl)cyclohexyl)-3-hydroxy-1,4-naphthoquinone; 566C; Acuvel; Atovaquone. It is a chemical compound that belongs to the class of naphthoquinones. Atovaquone is a hydroxy-1,4-naphthoquinone, an analog of ubiquinone, with antipneumocystic activity. It is manufactured in the US in the liquid form, or oral suspension, under the brand name Mepron. Atovaquone can be used as a Hydroxynaphthoquinone derivative that inhibits mitochondrial electron transport.
Physical properties about Atovaquone are: (1)ACD/LogP: 5.822; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4.78; (4)ACD/LogD (pH 7.4): 3.02; (5)ACD/BCF (pH 5.5): 1427.76; (6)ACD/BCF (pH 7.4): 24.63; (7)ACD/KOC (pH 5.5): 3192.39; (8)ACD/KOC (pH 7.4): 55.07; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.653 ; (13)Molar Refractivity: 99.539 cm3; (14)Molar Volume: 271.762 cm3; (15)Polarizability: 39.46 10-24cm3; (16)Surface Tension: 60.5069999694824 dyne/cm; (17)Density: 1.35 g/cm3; (18)Flash Point: 281.719 °C; (19)Enthalpy of Vaporization: 86.329 kJ/mol; (20)Boiling Point: 542.21 °C at 760 mmHg
Uses of Atovaquone: Atovaquone is frequently used in combination with other agents. Atovaquone is used to treat Pneumocystis jiroveci [Pneumocystis carinii] pneumonia (PCP; type of pneumonia most likely to affect people with human immunodeficiency virus [HIV]) in teenagers and adults. Atovaquone is also used to prevent PCP in teenagers and adults who cannot take another medication used for prevention. Atovaquone is in a class of medications called antiprotozoal agents. It works by stopping the growth of certain types of protozoa that can cause pneumonia.
You can still convert the following datas into molecular structure:
(1)InChI=1S/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,15,26H,5-8H2/t13-,15-;
(2)InChIKey=KUCQYCKVKVOKAY-CTYIDZIISA-N;
(3)Smilesc1ccc2C(C(O)=[C@@](C3CC[C@@H](CC3)c3ccc(cc3)Cl)C(c2c1)=O)=O;