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

• ChemBase ID: 157200
• Molecular Formular: C17H21ClFN3O4
• Molecular Mass: 385.8177432
• Monoisotopic Mass: 385.12046207
• SMILES: C1CN(CCN1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O.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-[(2,2,3,3,5,5,6,6-^2H₈)piperazin-1-yl]-1,4-dihydroquinoline-3-carboxylic acid hydrate hydrochloride
• IUPAC Traditional name: 1-cyclopropyl-6-fluoro-4-oxo-7-[(2,2,3,3,5,5,6,6-^2H₈)piperazin-1-yl]quinoline-3-carboxylic acid hydrate hydrochloride
• Synonyms: 1-Cyclopropyl-6-fluoro-4-oxo-7-piperazin-d8-1-yl-1,4-dihydro-quinoline-3-carboxylic acid hydrochloride hydrate; Ciprofloxacin-d8 hydrochloride hydrate; 1-环丙基-6-氟-4-氧-7-哌嗪-d8-1-基-1,4-二氢-喹啉-3-羧酸 盐酸盐 一水合物; 环丙沙星-d8 盐酸盐 一水合物

Database IDs

• CAS Number: 1216659-54-9(anhydrous)
• MDL Number: MFCD08063422
• PubChem SID: 162251337
• PubChem CID: 71312423

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: 32.268818 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): C17D8H10FN3O3 · HCl · xH2O

DETAILS

Sigma Aldrich - 32982

Legal Information
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