7-{[2-amino(2H4)ethyl]amino}-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid hydrochloride

• ChemBase ID: 166218
• Molecular Formular: C15H17ClFN3O3
• Molecular Mass: 341.7651832
• Monoisotopic Mass: 341.09424732
• SMILES: c1(c(cc2c(c1)n(cc(c2=O)C(=O)O)C1CC1)F)NCCN.Cl
• Canonical SMILES: NCCNc1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O.Cl
• InChI: InChI=1S/C15H16FN3O3.ClH/c16-11-5-9-13(6-12(11)18-4-3-17)19(8-1-2-8)7-10(14(9)20)15(21)22;/h5-8,18H,1-4,17H2,(H,21,22);1H
• InChIKey: ODOFTUIHVVTJRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[2-amino(^2H₄)ethyl]amino}-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 7-{[2-amino(^2H₄)ethyl]amino}-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid hydrochloride
• Synonyms: 7-[(2-Aminoethyl)amino]-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic Acid-d4; Enrofloxacin Imp. G-d4 (EP), HCl; M1-Ciprofloxacin-d4; Desethylene Ciprofloxacin-d4, Hydrochloride

Database IDs

• PubChem SID: 162260351
• PubChem CID: 71315628

CALCULATED PROPERTIES

• Acid pKa: 5.7391353
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.91764
• LogD (pH = 7.4): -1.6007942
• Log P: -1.606473
• Molar Refractivity: 80.899 cm^3
• Polarizability: 29.326653 Å^3
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D289152

A metabolite of the fluorinated quinolone antibacterial Ciprofloxacin.