1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid hydrate hydrochloride

• ChemBase ID: 157531
• Molecular Formular: C17H21ClFN3O4
• Molecular Mass: 385.8177432
• Monoisotopic Mass: 385.12046207
• SMILES: c1c2c(cc(c1F)N1CCNCC1)n(cc(c2=O)C(=O)O)C1CC1.O.Cl
• Canonical SMILES: Fc1cc2c(cc1N1CCNCC1)n(cc(c2=O)C(=O)O)C1CC1.O.Cl
• InChI: InChI=1S/C17H18FN3O3.ClH.H2O/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24;;/h7-10,19H,1-6H2,(H,23,24);1H;1H2
• InChIKey: ARPUHYJMCVWYCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid hydrate hydrochloride
• IUPAC Traditional name: ciprofloxacin hydrate hydrochloride
• Synonyms: Ciprobay; Ciprofloxacin; Ciprofloxacin hydrochloride monohydrate; 西普乐; 环丙沙星; 环丙沙星 盐酸盐 一水合物

Database IDs

• CAS Number: 85721-33-1; 86393-32-0
• MDL Number: MFCD00242856; MFCD00185755
• Beilstein Number: 3568352
• PubChem SID: 162251668
• PubChem CID: 62998

CALCULATED PROPERTIES

• Acid pKa: 5.7555547
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1448648
• LogD (pH = 7.4): -0.8145325
• Log P: -0.81459606
• Molar Refractivity: 87.9394 cm^3
• Polarizability: 32.267574 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 2; 3

Product Information

• Grade: certified reference material
• Packaging: pkg of 1 g
• Pharmacopeia Traceability: traceable to PhEur C2190000; traceable to PhEur Y0000198; traceable to USP 1134313; traceable to USP 1134335
• Empirical Formula (Hill Notation): C17H18FN3O3; C17H18FN3O3 · HCl · H2O

DETAILS

Sigma Aldrich - PHR1167

General description
This certified reference material (CRM) is produced and certified in accordance with ISO/IEC 17025 and ISO Guide 34.
Other Notes
Values of analytes vary lot to lot.