7-fluoro-2-methyl-6-[4-(2H3)methylpiperazin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

• ChemBase ID: 157541
• Molecular Formular: C18H20FN3O4
• Molecular Mass: 361.3675032
• Monoisotopic Mass: 361.14378436
• SMILES: CN1CCN(CC1)c1c(cc2c3c1OCC(n3cc(c2=O)C(=O)O)C)F
• Canonical SMILES: CN1CCN(CC1)c1c(F)cc2c3c1OCC(n3cc(c2=O)C(=O)O)C
• InChI: InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)
• InChIKey: GSDSWSVVBLHKDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-2-methyl-6-[4-(^2H₃)methylpiperazin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.0^5,^1^3]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• IUPAC Traditional name: 7-fluoro-2-methyl-6-[4-(^2H₃)methylpiperazin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.0^5,^1^3]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• Synonyms: Ofloxacin-d3; 氧氟沙星-d3

Database IDs

• CAS Number: 1173147-91-5
• MDL Number: MFCD09952265
• PubChem SID: 162251678
• PubChem CID: 71312303

CALCULATED PROPERTIES

• Acid pKa: 5.4470572
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.616237
• LogD (pH = 7.4): -0.2825112
• Log P: 0.65427977
• Molar Refractivity: 94.9359 cm^3
• Polarizability: 34.82272 Å^3
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+3

Safety Information

• German water hazard class: 3

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C18D3H17FN3O4

DETAILS

Sigma Aldrich - 32436

Legal Information
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