CAS No.113617-63-3,Orbifloxacin Suppliers

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Basic Information

Molecular Structure:
CAS No.:	113617-63-3
Name:	Orbifloxacin
Article Data:	13

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