1-[(1-2H1)ethyl]-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase ID: 157347
• Molecular Formular: C16H18FN3O3
• Molecular Mass: 319.3308232
• Monoisotopic Mass: 319.13321967
• SMILES: C(C)n1cc(c(=O)c2c1cc(c(c2)F)N1CCNCC1)C(=O)O
• Canonical SMILES: CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCNCC1)c(c2)F
• InChI: InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)
• InChIKey: OGJPXUAPXNRGGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-^2H₁)ethyl]-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 1-[(1-^2H₁)ethyl]-6-fluoro-4-oxo-7-(piperazin-1-yl)quinoline-3-carboxylic acid
• Synonyms: 6-Fluoro-1,4-dihydro-4-oxo-1-pentadeuteroethyl-7-piperazino-3-quinolinecarboxylic acid; Norfloxacin-d5; 6-氟-1,4-二羟基-4-氧代-1-五氘乙基-7-哌嗪-3-喹啉羧酸; 诺氟沙星-d5

Database IDs

• CAS Number: 1015856-57-1
• MDL Number: MFCD08460517
• PubChem SID: 24860830; 162251484
• PubChem CID: 71312452

CALCULATED PROPERTIES

• Acid pKa: 5.7689314
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2569264
• LogD (pH = 7.4): -0.92003995
• Log P: -0.92048955
• Molar Refractivity: 85.4768 cm^3
• Polarizability: 31.151766 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+5

Safety Information

• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C16H13D5FN3O3

DETAILS

Sigma Aldrich - 34058

Legal Information
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