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| CAS No.: | 113617-63-3 |
|---|---|
| Name: | Orbifloxacin |
| Molecular Structure: | |
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| Formula: | C19H20F3N3O3 |
| Molecular Weight: | 395.381 |
| Synonyms: | 3-Quinolinecarboxylicacid, 1-cyclopropyl-7-(3,5-dimethyl-1-piperazinyl)-5,6,8-trifluoro-1,4-dihydro-4-oxo-,cis-;CP 104354;Orbifloxacin;? Orbifloxacin; |
| Density: | 1.437 g/cm3 |
| Melting Point: | 259-260° |
| Boiling Point: | 590.736 °C at 760 mmHg |
| Flash Point: | 311.066 °C |
| Safety: | 24/25 |
| PSA: | 74.57000 |
| LogP: | 3.03230 |
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Specification
The Orbifloxacin with the CAS number 113617-63-3 is also called 3-Quinolinecarboxylicacid,1-cyclopropyl-7-[(3R,5S)-3,5-dimethyl-1-piperazinyl]-5,6,8-trifluoro-1,4-dihydro-4-oxo-,rel-. The IUPAC name is 1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5,6,
8-trifluoro-4-oxoquinoline-3-carboxylic acid. Its molecular formula is C19H20F3N3O3.
The properties of the chemical are: (1)ACD/LogP: 2.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.18; (4)ACD/LogD (pH 7.4): 0.62; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.99; (8)ACD/KOC (pH 7.4): 8.26; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 53.09 Å2; (13)Index of Refraction: 1.588; (14)Molar Refractivity: 92.66 cm3; (15)Molar Volume: 275.1 cm3; (16)Polarizability: 36.73×10-24cm3; (17)Surface Tension: 52.4 dyne/cm; (18)Enthalpy of Vaporization: 92.69 kJ/mol; (19)Vapour Pressure: 8.43×10-15 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Fc1c(c(F)c2c(c1F)C(=O)C(\C(=O)O)=C/N2C3CC3)N4C[C@@H](N[C@@H](C4)C)C
(2)InChI: InChI=1/C19H20F3N3O3/c1-8-5-24(6-9(2)23-8)17-14(21)13(20)12-16(15(17)22)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6H2,1-2H3,(H,27,28)/t8-,9+
(3)InChIKey: QIPQASLPWJVQMH-DTORHVGOBR