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82419-52-1 molecular structure
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7-fluoro-2-methyl-10-oxo-6-(piperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid hydrochloride

ChemBase ID: 166532
Molecular Formular: C17H19ClFN3O4
Molecular Mass: 383.8018632
Monoisotopic Mass: 383.104812
SMILES and InChIs

SMILES:
Cl.c12c3c(=O)c(cn1C(COc2c(c(c3)F)N1CCNCC1)C)C(=O)O
Canonical SMILES:
Fc1cc2c3c(c1N1CCNCC1)OCC(n3cc(c2=O)C(=O)O)C.Cl
InChI:
InChI=1S/C17H18FN3O4.ClH/c1-9-8-25-16-13-10(15(22)11(17(23)24)7-21(9)13)6-12(18)14(16)20-4-2-19-3-5-20;/h6-7,9,19H,2-5,8H2,1H3,(H,23,24);1H
InChIKey:
IOFZKWNXVPUJLW-UHFFFAOYSA-N

Cite this record

CBID:166532 http://www.chembase.cn/molecule-166532.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-fluoro-2-methyl-10-oxo-6-(piperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid hydrochloride
IUPAC Traditional name
7-fluoro-2-methyl-10-oxo-6-(piperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid hydrochloride
Synonyms
9-Fluoro-2,3-dihydro-3-methyl-7-oxo-10-(1-piperazinyl)-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic Acid Hydrochloride
Desmethyl Ofloxacin Hydrochloride
CAS Number
82419-52-1
PubChem SID
162260665
PubChem CID
46781182

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D292098 external link Add to cart
PubChem 46781182 external link
Data Source Data ID Price
TRC
D292098 external link Add to cart Please log in.
Data Source Data ID
PubChem 46781182 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.5710354  H Acceptors
H Donor LogD (pH = 5.5) -1.4719325 
LogD (pH = 7.4) -1.2257148  Log P -1.2204981 
Molar Refractivity 89.6412 cm3 Polarizability 32.998604 Å3
Polar Surface Area 82.11 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
Pale Yellow Solid expand Show data source
Melting Point
>250°C (dec.) expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D292098 external link
A metabolite of Ofloxacin.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Leysen, D., et al.: Antimicrob. Agents Chemother., 33, 1 (1989)
  • • Polk, R., et al.: J. Antimicrob. Chemother., 27, 17 (1989)
  • • Todo, Y., et al.: Chem. Pharm. Bull., 42, 2049 (1989)
  • • Furuhata, K., et al.: Biol. Pharm. Bull., 21, 456 (1998)
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PATENTS

PATENTS

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INTERNET

INTERNET

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