Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
Sitafloxacin |
EINECS | N/A |
CAS No. | 127254-10-8 | Density | 1.63 g/cm3 |
PSA | 88.56000 | LogP | 3.46790 |
Solubility | N/A | Melting Point |
N/A |
Formula | C19H18ClF2N3O3 | Boiling Point | 629.2 °C at 760 mmHg |
Molecular Weight | 409.82 | Flash Point | 334.3 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
Sitafloxacin; |
Article Data | 6 |
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