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7-[(1R,5S,6R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid; methanesulfonic acid
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ChemBase ID:
154680
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Molecular Formular:
C21H19F3N4O6S
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Molecular Mass:
512.4589696
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Monoisotopic Mass:
512.09774001
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SMILES and InChIs
SMILES:
CS(=O)(=O)O.c1cc(c(cc1F)F)n1cc(c(=O)c2c1nc(c(c2)F)N1C[C@@H]2[C@H](C1)[C@H]2N)C(=O)O
Canonical SMILES:
CS(=O)(=O)O.N[C@@H]1[C@@H]2[C@H]1CN(C2)c1nc2c(cc1F)c(=O)c(cn2c1ccc(cc1F)F)C(=O)O
InChI:
InChI=1S/C20H15F3N4O3.CH4O3S/c21-8-1-2-15(13(22)3-8)27-7-12(20(29)30)17(28)9-4-14(23)19(25-18(9)27)26-5-10-11(6-26)16(10)24;1-5(2,3)4/h1-4,7,10-11,16H,5-6,24H2,(H,29,30);1H3,(H,2,3,4)/t10-,11+,16+;
InChIKey:
DYNZICQDCVYXFW-AHZSKCOESA-N
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Cite this record
CBID:154680 http://www.chembase.cn/molecule-154680.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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7-[(1R,5S,6R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid; methanesulfonic acid
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7-[(1R,5S,6S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid; methanesulfonic acid
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IUPAC Traditional name
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methanesulfonic acid; trovafloxacin
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7-[(1R,5S,6S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid; methanesulfonic acid
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Synonyms
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CP 99219
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CP 99219-27
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Trovafloxacin Monomethanesulfonate
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Trovan
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Trovafloxacin Mesylate
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7-[(1α,5α,6α)-6-Amino-3-azabicyclo[3.1.0]hex-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-4-oxo-1,8-naphthyridine-3-carboxylic Acid Methanesulfonate
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(1α,5α,6α)-7-(6-Amino-3-azabicyclo[3.1.0]hex-3-yl)-1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-4-oxo-1,8-naphthyridine-3-carboxylic acid methanesulfonate
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CP-99219-27
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Trovafloxacin methanesulfonate
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Trovafloxacin mesylate
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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5.4131193
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H Acceptors
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7
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H Donor
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2
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LogD (pH = 5.5)
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-0.057143982
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LogD (pH = 7.4)
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0.13973176
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Log P
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0.13645041
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Molar Refractivity
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101.0404 cm3
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Polarizability
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36.818485 Å3
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Polar Surface Area
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99.76 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
Sigma Aldrich
TRC
Sigma Aldrich -
PZ0015
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Legal Information Sold for research purposes under agreement from Pfizer Inc. Biochem/physiol Actions Trovafloxacin mesylate is a broad spectrum antibiotic. Trovafloxacin mesylate blocks the activity of DNA gyrase and topoisomerase IV, enzymes essential in the repliction, transcription, and repair of bacterial DNA. |
Toronto Research Chemicals -
T893000
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Fluorinated quinolone antibacterial. Trovafloxacin mesylate blocks the activity of DNA gyrase and topoisomerase IV, enzymes essential in the repliction, transcription, and repair of bacterial DNA. |
PATENTS
PATENTS
PubChem Patent
Google Patent