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| CAS No.: | 94695-52-0 |
|---|---|
| Name: | 1-Cyclopropyl-6,7,8-trifluoro-1,4-dihydro-4-oxoq |
| Molecular Structure: | |
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| Formula: | C13H8F3NO3 |
| Molecular Weight: | 283.207 |
| Synonyms: | 1-Cyclopropyl-1,4-dihydro-6,7,8-trifluoro-4-oxoquinoline-3-carboxylicacid;1-Cyclopropyl-6,7,8-trifluoro-1,4-dihydro-4-oxoquinoline-3-carboxylicacid; |
| Density: | 1.697 g/cm3 |
| Melting Point: | 231-232 °C |
| Boiling Point: | 431.252 °C at 760 mmHg |
| Flash Point: | 214.614 °C |
| PSA: | 59.30000 |
| LogP: | 2.45190 |
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Specification
The 1-Cyclopropyl-6,7,8-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid, with the CAS registry number 94695-52-0, is also known as 1-Cyclopropyl-6,7,8-trifluoro-1,4-dihydro-4-oxoquinoline-3-carboxylicacid. It belongs to the product categories of Aromatics; Intermediates & Fine Chemicals; Pharmaceuticals. This chemical's molecular formula is C13H8F3NO3 and molecular weight is 283.20. What's more, its IUPAC name is called 1-Cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid. This chemical can be used as intermediate in the preparation of Moxifloxacin derivatives.
Physical properties about 1-Cyclopropyl-6,7,8-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid are: (1)ACD/LogP: 1.413; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.35; (4)ACD/LogD (pH 7.4): 0.31; (5)ACD/BCF (pH 5.5): 6.09; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 122.04; (8)ACD/KOC (pH 7.4): 11.12; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 57.61 Å2; (13)Index of Refraction: 1.634; (14)Molar Refractivity: 59.691 cm3; (15)Molar Volume: 166.877 cm3; (16)Polarizability: 23.664×10-24cm3; (17)Surface Tension: 68.96 dyne/cm; (18)Density: 1.697 g/cm3; (19)Flash Point: 214.614 °C; (20)Enthalpy of Vaporization: 72.4 kJ/mol; (21)Boiling Point: 431.252 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Fc3c(F)c(F)c1c(C(=O)\C(=C/N1C2CC2)C(=O)O)c3
(2) InChI: InChI=1S/C13H8F3NO3/c14-8-3-6-11(10(16)9(8)15)17(5-1-2-5)4-7(12(6)18)13(19)20/h3-5H,1-2H2,(H,19,20)
(3) InChIKey: NMASXYCNDJMMFR-UHFFFAOYSA-N