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127254-11-9

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Basic Information
CAS No.: 127254-11-9
Name: DU 6856
Article Data: 6
Molecular Structure:
Molecular Structure of 127254-11-9 (DU 6856)
Formula: C19H18ClF2N3O3
Molecular Weight: 409.82
Synonyms: 3-Quinolinecarboxylicacid,7-(7-amino-5-azaspiro[2.4]hept-5-yl)-8-chloro-6-fluoro-1-(2-fluorocyclopropyl)-1,4-dihydro-4-oxo-,[1S-[1a(R*),2a]]-;DU 6856;
Density: 1.637 g/cm3
Boiling Point: 629.221 °C at 760 mmHg
Flash Point: 334.341 °C
PSA: 88.56000
LogP: 3.46790
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Specification

The 7-[(7S)-7-Amino-5-azaspiro[2.4]hept-5-yl]-8-chloro-6-fluoro-1-[(1S,2R)-2-fluorocyclopropyl]-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid is an organic compound with the formula C19H18ClF2N3O3. The systematic name of this chemical is 7-[(7S)-7-amino-5-azaspiro[2.4]hept-5-yl]-8-chloro-6-fluoro-1-[(1S,2R)-2-fluorocyclopropyl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid. With the CAS registry number 127254-11-9, it is also named as SitafloxacinisomerⅠ(SSR).

Physical properties about 7-[(7S)-7-Amino-5-azaspiro[2.4]hept-5-yl]-8-chloro-6-fluoro-1-[(1S,2R)-2-fluorocyclopropyl]-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid are: (1)ACD/LogP: 2.62; (2)#H bond acceptors: 6; (3)#H bond donors: 3; (4)#Freely Rotating Bonds: 4; (5)Polar Surface Area: 86.87 Å2; (6)Index of Refraction: 1.699; (7)Molar Refractivity: 96.607 cm3; (8)Molar Volume: 250.363 cm3; (9)Polarizability: 38.298×10-24cm3; (10)Surface Tension: 76.496 dyne/cm; (11)Density: 1.637 g/cm3; (12)Flash Point: 334.341 °C; (13)Enthalpy of Vaporization: 97.849 kJ/mol; (14)Boiling Point: 629.221 °C at 760 mmHg.

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-/m1/s1
(3)InChIKey: PNUZDKCDAWUEGK-KGYLQXTDBF
(4)Std. InChI: InChI=1S/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-/m1/s1
(5)Std. InChIKey: PNUZDKCDAWUEGK-KGYLQXTDSA-N