1-cyclopropyl-6-fluoro-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase ID: 157525
• Molecular Formular: C19H20FN3O3
• Molecular Mass: 357.3788032
• Monoisotopic Mass: 357.14886974
• SMILES: CN1C[C@@H]2C[C@H]1CN2c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O
• Canonical SMILES: CN1C[C@@H]2C[C@H]1CN2c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O
• InChI: InChI=1S/C19H20FN3O3/c1-21-7-12-4-11(21)8-22(12)17-6-16-13(5-15(17)20)18(24)14(19(25)26)9-23(16)10-2-3-10/h5-6,9-12H,2-4,7-8H2,1H3,(H,25,26)/t11-,12-/m0/s1
• InChIKey: QMLVECGLEOSESV-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-6-fluoro-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC Traditional name: danofloxacin
• Synonyms: Advocin®; Danofloxacin; Danofloxacin; 达氟沙星

Database IDs

• CAS Number: 112398-08-0
• MDL Number: MFCD00864910
• PubChem SID: 162251662
• PubChem CID: 71335

CALCULATED PROPERTIES

• Acid pKa: 5.6469007
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5341455
• LogD (pH = 7.4): 0.17434801
• Log P: 0.7120464
• Molar Refractivity: 95.4709 cm^3
• Polarizability: 35.21171 Å^3
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C19H20FN3O3

DETAILS

Sigma Aldrich - 33700

Legal Information
Advocin is a registered trademark of Pfizer, Inc.
VETRANAL is a trademark of Sigma-Aldrich Co. LLC