1-(2H5)ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase ID: 157441
• Molecular Formular: C17H20FN3O3
• Molecular Mass: 333.3574032
• Monoisotopic Mass: 333.14886974
• SMILES: CCn1cc(c(=O)c2c1cc(c(c2)F)N1CCN(CC1)C)C(=O)O
• Canonical SMILES: CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCN(CC1)C)c(c2)F
• InChI: InChI=1S/C17H20FN3O3/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21/h8-10H,3-7H2,1-2H3,(H,23,24)
• InChIKey: FHFYDNQZQSQIAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(^2H₅)ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 1-(^2H₅)ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
• Synonyms: 1-Ethyl-d5-6-fluoro-1,4-dihydro-7- (4-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid; Pefloxacine-d5; Pefloxacin-d5; 1-乙基-d5-6-氟代-1,4-二氢-7-(4-甲基-1-哌嗪基)-4-氧-3-喹啉羧酸; 培氟沙星-d5; 培氟沙星-d5

Database IDs

• CAS Number: 1228182-51-1
• MDL Number: MFCD16652561
• PubChem SID: 162251578
• PubChem CID: 71312493

CALCULATED PROPERTIES

• Acid pKa: 5.6647615
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.72274345
• LogD (pH = 7.4): 0.16012752
• Log P: 0.8768126
• Molar Refractivity: 90.7715 cm^3
• Polarizability: 32.98015 Å^3
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+5

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-52
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C17D5H15FN3O3

DETAILS

Sigma Aldrich - 32551

Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC