6-fluoro-1-(4-fluorophenyl)-4-oxo-7-[(2,2,3,3,5,5,6,6-2H8)piperazin-1-yl]-1,4-dihydroquinoline-3-carboxylic acid trihydrate hydrochloride

• ChemBase ID: 156999
• Molecular Formular: C20H24ClF2N3O6
• Molecular Mass: 475.8708664
• Monoisotopic Mass: 475.13216962
• SMILES: C1CN(CCN1)c1cc2c(cc1F)c(=O)c(cn2c1ccc(cc1)F)C(=O)O.O.O.O.Cl
• Canonical SMILES: Fc1ccc(cc1)n1cc(C(=O)O)c(=O)c2c1cc(N1CCNCC1)c(c2)F.O.O.O.Cl
• InChI: InChI=1S/C20H17F2N3O3.ClH.3H2O/c21-12-1-3-13(4-2-12)25-11-15(20(27)28)19(26)14-9-16(22)18(10-17(14)25)24-7-5-23-6-8-24;;;;/h1-4,9-11,23H,5-8H2,(H,27,28);1H;3*1H2
• InChIKey: RHFJRYYKKBTONU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-1-(4-fluorophenyl)-4-oxo-7-[(2,2,3,3,5,5,6,6-^2H₈)piperazin-1-yl]-1,4-dihydroquinoline-3-carboxylic acid trihydrate hydrochloride
• IUPAC Traditional name: 6-fluoro-1-(4-fluorophenyl)-4-oxo-7-[(2,2,3,3,5,5,6,6-^2H₈)piperazin-1-yl]quinoline-3-carboxylic acid trihydrate hydrochloride
• Synonyms: 6-Fluoro-1-(4-fluorophenyl)-1,4-dihydro-4-oxo-7-(1-piperazin-d8-1-yl)-3-quinolinecarboxylic acid hydrochloride trihydrate; Sarafloxacin-d8 hydrochloride trihydrate; 6-氟-1-(4-氟苯基)-1,4-二氢-4-氧代-7-(1-哌嗪-d8-1-基)-3-喹啉羧酸 盐酸盐 三水合物; 沙氟沙星-d8 盐酸盐 三水合物

Database IDs

• MDL Number: MFCD11975228
• PubChem SID: 162251136
• PubChem CID: 71312385

CALCULATED PROPERTIES

• Acid pKa: 5.7395115
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.24145465
• LogD (pH = 7.4): 0.56401366
• Log P: 0.56443995
• Molar Refractivity: 99.8989 cm^3
• Polarizability: 36.74625 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+8

Safety Information

• 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): C20D8H9F2N3O3 · HCl · 3H2O

DETAILS

Sigma Aldrich - 33756

Legal Information
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