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103237-52-1 molecular structure
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1-cyclopropyl-6-fluoro-4-oxo-7-(3-oxopiperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid

ChemBase ID: 175997
Molecular Formular: C17H16FN3O4
Molecular Mass: 345.3250432
Monoisotopic Mass: 345.11248423
SMILES and InChIs

SMILES:
c1(c(cc2c(c1)n(cc(c2=O)C(=O)O)C1CC1)F)N1CCNC(=O)C1
Canonical SMILES:
O=C1NCCN(C1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O
InChI:
InChI=1S/C17H16FN3O4/c18-12-5-10-13(6-14(12)20-4-3-19-15(22)8-20)21(9-1-2-9)7-11(16(10)23)17(24)25/h5-7,9H,1-4,8H2,(H,19,22)(H,24,25)
InChIKey:
MYYZZOHRULFPOQ-UHFFFAOYSA-N

Cite this record

CBID:175997 http://www.chembase.cn/molecule-175997.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-cyclopropyl-6-fluoro-4-oxo-7-(3-oxopiperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid
IUPAC Traditional name
1-cyclopropyl-6-fluoro-4-oxo-7-(3-oxopiperazin-1-yl)quinoline-3-carboxylic acid
Synonyms
1-Cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(3-oxo-1-piperazinyl)-3-quinolinecarboxylic Acid
Oxociprofloxacin
Oxociprofloxacin
CAS Number
103237-52-1
PubChem SID
164231907
PubChem CID
128242

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC O849500 external link Add to cart
PubChem 128242 external link
Data Source Data ID Price
TRC
O849500 external link Add to cart Please log in.
Data Source Data ID
PubChem 128242 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.0880194  H Acceptors
H Donor LogD (pH = 5.5) 0.7128844 
LogD (pH = 7.4) -0.51742446  Log P 0.8126076 
Molar Refractivity 88.0185 cm3 Polarizability 32.041588 Å3
Polar Surface Area 89.95 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetic Acid expand Show data source
Tetrahydrofuran expand Show data source
Apperance
Brownish-Beige Solid expand Show data source
Melting Point
>300°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - O849500 external link
A metabolite of the fluorinated quinolone antibacterial Ciprofloxacin.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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