bis(1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid) trihydrate

• ChemBase ID: 70521
• Molecular Formular: C38H50F2N6O11
• Molecular Mass: 804.8340064
• Monoisotopic Mass: 804.35056289
• SMILES: n1(cc(c(=O)c2cc(c(c(c12)OC)N1CC(NCC1)C)F)C(=O)O)C1CC1.n1(cc(c(=O)c2cc(c(c(c12)OC)N1CC(NCC1)C)F)C(=O)O)C1CC1.O.O.O
• Canonical SMILES: COc1c(N2CCNC(C2)C)c(F)cc2c1n(cc(c2=O)C(=O)O)C1CC1.COc1c(N2CCNC(C2)C)c(F)cc2c1n(cc(c2=O)C(=O)O)C1CC1.O.O.O
• InChI: InChI=1S/2C19H22FN3O4.3H2O/c2*1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26;;;/h2*7,9-11,21H,3-6,8H2,1-2H3,(H,25,26);3*1H2
• InChIKey: RMJMZKDEVNTXHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid) trihydrate
• IUPAC Traditional name: bis(gatifloxacin) trihydrate
• Synonyms: Gatifloxacin sesquihydrate; 1-Cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid sesquihydrate

Database IDs

• CAS Number: 180200-66-2
• MDL Number: MFCD22373645
• PubChem SID: 162036236
• PubChem CID: 5282384

CALCULATED PROPERTIES

• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false
• Acid pKa: 5.685334
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.87816894
• LogD (pH = 7.4): -0.580783
• Log P: -0.58031964
• Molar Refractivity: 98.8214 cm^3
• Polarizability: 36.64735 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%