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70458-95-6 molecular structure
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1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid; methanesulfonic acid

ChemBase ID: 176250
Molecular Formular: C18H24FN3O6S
Molecular Mass: 429.4630632
Monoisotopic Mass: 429.13698472
SMILES and InChIs

SMILES:
c1(c(cc2c(c1)n(cc(c2=O)C(=O)O)CC)F)N1CCN(CC1)C.CS(=O)(=O)O
Canonical SMILES:
CS(=O)(=O)O.CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCN(CC1)C)c(c2)F
InChI:
InChI=1S/C17H20FN3O3.CH4O3S/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21;1-5(2,3)4/h8-10H,3-7H2,1-2H3,(H,23,24);1H3,(H,2,3,4)
InChIKey:
HQQSBEDKMRHYME-UHFFFAOYSA-N

Cite this record

CBID:176250 http://www.chembase.cn/molecule-176250.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid; methanesulfonic acid
IUPAC Traditional name
methanesulfonic acid; pefloxacin
Synonyms
1-Ethyl-6-fluoro-1,4-dihydro-7-(4-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid Methanesulfonate
41-982RP
Peflacin
Pefloxacin Methanesulfonate
Pefloxacin Mesylate
CAS Number
70458-95-6
PubChem SID
164232160
PubChem CID
119525

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 119525 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.6647615  H Acceptors
H Donor LogD (pH = 5.5) 0.72274345 
LogD (pH = 7.4) 0.16012752  Log P 0.8768126 
Molar Refractivity 90.7715 cm3 Polarizability 32.979492 Å3
Polar Surface Area 64.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
Aqueous Acid expand Show data source
DMSo (Sparingly) expand Show data source
Methanol (Sparingly) expand Show data source
Apperance
Pale Beige Solid expand Show data source
Melting Point
>255°C (dec.) expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Target
Others expand Show data source
Salt Data
Mesylate expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - P218300 external link
Pefloxacin is a fluorinated quinolone antibacterial; analog of Norfloxacin.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Barre, J., et al.: J. Pharm. Sci., 73, 1379 (1984)
  • • Contrepois, A., et al.: J. Antimicrob. Chemother., 14, 51 (1984)
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PATENTS

PATENTS

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INTERNET

INTERNET

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