1-cyclopropyl-7-[4-(2H5)ethylpiperazin-1-yl]-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase ID: 157199
• Molecular Formular: C19H22FN3O3
• Molecular Mass: 359.3946832
• Monoisotopic Mass: 359.1645198
• SMILES: CCN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O
• Canonical SMILES: CCN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O
• InChI: InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26)
• InChIKey: SPFYMRJSYKOXGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-7-[4-(^2H₅)ethylpiperazin-1-yl]-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 1-cyclopropyl-7-[4-(^2H₅)ethylpiperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
• Synonyms: 1-Cyclopropyl-7-(4-ethyl-d5-1-piperazinyl)-6-fluoro-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid hydrochloride; Enrofloxacin-d5 hydrochloride; 1-Cyclopropyl-7-[4-(ethyl-d5)-1-piperazinyl]-6-fluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic Acid; CFPQ-d5; Bay Vp 2674-d5; Baytril-d5; Enrofloxacin-d5; 1-环丙基-7-(4-乙基-d5-1-哌嗪基)-6-氟-4-氧-1,4-二氢-3-喹啉羧酸 盐酸盐; 恩氟沙星-d5 盐酸盐

Database IDs

• CAS Number: 1173021-92-5
• PubChem SID: 162251336
• PubChem CID: 46781453

CALCULATED PROPERTIES

• Acid pKa: 5.691951
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.96408343
• LogD (pH = 7.4): 0.58767277
• Log P: 1.1507784
• Molar Refractivity: 97.9827 cm^3
• Polarizability: 35.92522 Å^3
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chlorform; Methanol
• Apperance: Tan Solid
• Melting Point: 219-221°C
• Mass Shift: M+5

Safety Information

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

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C19D5H17FN3O3 · HCl

DETAILS

Sigma Aldrich - 32983

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

Toronto Research Chemicals - E557802

Labelled fluorinated quinolone antibacterial.

REFERENCES

• Altreuther, P., et al.: Vet. Med. Rev., 2, 87 (1987)