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| CAS No.: | 189279-58-1 |
|---|---|
| Name: | ABT-492 |
| Article Data: | 10 |
| Molecular Structure: | |
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| Formula: | C18H12ClF3N4O4 |
| Molecular Weight: | 440.766 |
| Synonyms: | 3-Quinolinecarboxylic acid, 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-1,4-dihydro-7-(3-hydroxy-1-azetidinyl)-4-oxo-;1-(6-Amino-3,5-difluoropyridin-2-yl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-3-carboxylic acid; |
| Density: | 1.796 g/cm3 |
| Melting Point: | 238-241℃ |
| Boiling Point: | 698.5 °C at 760 mmHg |
| Flash Point: | 376.2 °C |
| PSA: | 121.68000 |
| LogP: | 2.56390 |
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- Total:1 Page 1 of 1 1
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Specification
The Delafloxacin, with the CAS registry number 189279-58-1, is also known as 3-Quinolinecarboxylic acid, 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-1,4-dihydro-7-(3-hydroxy-1-azetidinyl)-4-oxo-. This chemical's molecular formula is C18H12ClF3N4O4 and molecular weight is 440.76. What's more, its IUPAC name is 1-(6-Amino-3,5-difluoropyridin-2-yl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-3-carboxylic acid. Its classification codes are: Antibacterial.
Physical properties of Delafloxacin are: (1)ACD/LogP: 0.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.54; (4)ACD/LogD (pH 7.4):; (5)ACD/BCF (pH 5.5): 1.3; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 35; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 8; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 75.21 Å2; (13)Index of Refraction: 1.717; (14)Molar Refractivity: 96.66 cm3; (15)Molar Volume: 245.4 cm3; (16)Polarizability: 38.32×10-24 cm3; (17)Surface Tension: 90.5 dyne/cm; (18)Density: 1.796 g/cm3; (19)Flash Point: 376.2 °C; (20)Enthalpy of Vaporization: 107.4 kJ/mol; (21)Boiling Point: 698.5 °C at 760 mmHg; (22)Vapour Pressure: 1.76E-20 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1C(CN1C2=C(C=C3C(=C2Cl)N(C=C(C3=O)C(=O)O)C4=NC(=C(C=C4F)F)N)F)O
(2)InChI: InChI=1S/C18H12ClF3N4O4/c19-12-13-7(1-9(20)14(12)25-3-6(27)4-25)15(28)8(18(29)30)5-26(13)17-11(22)2-10(21)16(23)24-17/h1-2,5-6,27H,3-4H2,(H2,23,24)(H,29,30)
(3)InChIKey: DYDCPNMLZGFQTM-UHFFFAOYSA-N