CAS No.127254-10-8,7-[(4S)-4-Amino-6-azaspiro[2.4]heptan-6-yl]-8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid Suppliers

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Molecular Structure:
CAS No.:	127254-10-8
Name:	7-[(4S)-4-Amino-6-azaspiro[2.4]heptan-6-yl]-8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid
Article Data:	6

Formula:	C₁₉H₁₈ClF₂N₃O₃
Molecular Weight:	409.82
Synonyms:	Sitafloxacin;
Density:	1.63 g/cm³
Boiling Point:	629.2 °C at 760 mmHg
Flash Point:	334.3 °C
PSA:	88.56000
LogP:	3.46790

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Specification

The 3-Quinolinecarboxylicacid,7-[(7R)-7-amino-5-azaspiro[2.4]hept-5-yl]-8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-1,4-dihydro-4-oxo-, with the CAS registry number of 127254-10-8, is also known as Sitafloxacin. Its molecular formula is C₁₉H₁₈ClF₂N₃O₃ and molecular weight is 409.81. What's more, its IUPAC name is 7-[(7S)-7-Amino-5-azaspiro[2.4]heptan-5-yl]-8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid.

Physical properties about the 3-Quinolinecarboxylicacid,7-[(7R)-7-amino-5-azaspiro[2.4]hept-5-yl]-8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-1,4-dihydro-4-oxo- are: (1)ACD/LogP: 0.87; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 6; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 53.09 Å²; (11)Index of Refraction: 1.698; (12)Molar Refractivity: 96.6 cm³; (13)Molar Volume: 250.3 cm³; (14)Surface Tension: 76.4 dyne/cm; (15)Density: 1.63 g/cm³; (16)Flash Point: 334.3 °C; (17)Enthalpy of Vaporization: 97.85 kJ/mol; (18)Boiling Point: 629.2 °C at 760 mmHg; (19)Vapour Pressure: 1.06E-16 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: F[C@H]5C[C@H]5N2/C=C(/C(=O)O)C(=O)c1cc(F)c(c(Cl)c12)N4C[C@@H](N)C3(CC3)C4
(2) InChI: InChI=1/C19H18ClF2N3O3/c20-14-15-8(17(26)9(18(27)28)5-25(15)12-4-10(12)21)3-11(22)16(14)24-6-13(23)19(7-24)1-2-19/h3,5,10,12-13H,1-2,4,6-7,23H2,(H,27,28)/t10-,12+,13+/m0/s1
(3) InChIKey: PNUZDKCDAWUEGK-CYZMBNFOBT