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  • Sitafloxacin
Name:Sitafloxacin
CAS No:127254-12-0

PRODUCT DESCRIPTION

【Name】
3-Quinolinecarboxylicacid,7-[(7S)-7-amino-5-azaspiro[2.4]hept-5-yl]-8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-1,4-dihydro-4-oxo-
【CAS Registry number】
127254-12-0
【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-,[1R-[1a(S*),2a]]-
DU 6859
DU 6859a
Gracevit
【Molecular Formula】
C19H18ClF2N3O3 (Products with the same molecular formula)
【Molecular Weight】
873.67
【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
【Canonical SMILES】
C1CC12CN(CC2N)C3=C(C=C4C(=C3Cl)N(C=C(C4=O)C(=O)O)C5CC5F)F
【Isomers smiles】
C1CC12CN(C[C@H]2N)C3=C(C=C4C(=C3Cl)N(C=C(C4=O)C(=O)O)C5C[C@@H]5F)F
【MOL File】
127254-12-0.mol

Chemical and Physical Properties

【Density】
1.63 g/cm3
【Boiling Point】
629.2 °C at 760 mmHg
【Vapour】
1.06E-16mmHg at 25°C
【Refractive Index】
1.698
【Flash Point】
334.3 °C
【Computed Properties】
Molecular Weight:409.814326 [g/mol]
Molecular Formula:C19H18ClF2N3O3
XLogP3-AA:0.7
H-Bond Donor:2
H-Bond Acceptor:8
Rotatable Bond Count:3
Exact Mass:409.100476
MonoIsotopic Mass:409.100476
Topological Polar Surface Area:86.9
Heavy Atom Count:28
Formal Charge:0
Complexity:761
Isotope Atom Count:0
Defined Atom Stereocenter Count:2
Undefined Atom Stereocenter Count:1
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:3
Feature 3D Donor Count:1
Feature 3D Anion Count:2
Feature 3D Cation Count:3
Feature 3D Ring Count:3
Effective Rotor Count:4.8
Conformer Sampling RMSD:0.8
CID Conformer Count:8

Safety and Handling

【Specification】

The 3-Quinolinecarboxylicacid,7-[(7S)-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 register number 127254-12-0, has the IUPAC name of 7-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-8-chloro-6-fluoro-1-[(2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid.

The characteristics of this chemical are as below: (1)XLogP3-AA: 0.7; (2)H-Bond Donor: 2; (3)H-Bond Acceptor: 8; (4)Rotatable Bond Count: 3; (5)Exact Mass: 409.100476; (6)MonoIsotopic Mass: 409.100476; (7)Topological Polar Surface Area: 86.9; (8)Heavy Atom Count: 28; (9)Complexity: 761; (10)Defined Atom StereoCenter Count: 2; (11)Undefined Atom StereoCenter Count: 1; (12)Undefined Bond StereoCenter Count: 0; (13)Covalently-Bonded Unit Count: 1.

The following datas could be converted into the molecular structure:
(1)Canonical SMILES: C1CC12CN(CC2N)C3=C(C=C4C(=C3Cl)N(C=C(C4=O)C(=O)O)C5CC5F)F
(2)Isomeric SMILES: C1CC12CN(C[C@H]2N)C3=C(C=C4C(=C3Cl)N(C=C(C4=O)C(=O)O)C5C[C@@H]5F)F
(3)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+/m0/s1  
(4)InChIKey: PNUZDKCDAWUEGK-RDWQBYKPSA-N 

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