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616205-76-6 molecular structure
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1-cyclopropyl-6-fluoro-8-hydroxy-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

ChemBase ID: 166443
Molecular Formular: C18H20FN3O4
Molecular Mass: 361.3675032
Monoisotopic Mass: 361.14378436
SMILES and InChIs

SMILES:
c1(c(c(cc2c1n(cc(c2=O)C(=O)O)C1CC1)F)N1CC(NCC1)C)O
Canonical SMILES:
CC1NCCN(C1)c1c(F)cc2c(c1O)n(cc(c2=O)C(=O)O)C1CC1
InChI:
InChI=1S/C18H20FN3O4/c1-9-7-21(5-4-20-9)15-13(19)6-11-14(17(15)24)22(10-2-3-10)8-12(16(11)23)18(25)26/h6,8-10,20,24H,2-5,7H2,1H3,(H,25,26)
InChIKey:
DXDATEPTOGKWES-UHFFFAOYSA-N

Cite this record

CBID:166443 http://www.chembase.cn/molecule-166443.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-cyclopropyl-6-fluoro-8-hydroxy-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
IUPAC Traditional name
1-cyclopropyl-6-fluoro-8-hydroxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
Synonyms
1-Cyclopropyl-6-fluoro-1,4-dihydro-8-hydroxy-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic Acid
O-Desmethyl Gatifloxacin
CAS Number
616205-76-6
PubChem SID
162260576
PubChem CID
46781167

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D291650 external link Add to cart
PubChem 46781167 external link
Data Source Data ID Price
TRC
D291650 external link Add to cart Please log in.
Data Source Data ID
PubChem 46781167 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.606911  H Acceptors
H Donor LogD (pH = 5.5) -0.99822575 
LogD (pH = 7.4) -0.757575  Log P -0.74129814 
Molar Refractivity 94.3391 cm3 Polarizability 34.75367 Å3
Polar Surface Area 93.11 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Apperance
Yellow Solid expand Show data source
Melting Point
126-128°C expand Show data source
Storage Condition
Refrigerator 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 - D291650 external link
O-Desmethyl Gatifloxacin is a Gatifloxacin impurity.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Naber, C., et al.: Antimicrob. Agents Chemother., 45, 293 (2001)
  • • Herzler, M., et al.: J. Anal. Toxicol., 27, 233 (2001)
  • • Li, Y., et al.: J. Pharm. Biomed. Anal., 35, 1101 (2001)
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PATENTS

PATENTS

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INTERNET

INTERNET

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