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127294-70-6 molecular structure
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1-cyclopropyl-6-fluoro-8-methoxy-7-[3-(methylamino)piperidin-1-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

ChemBase ID: 161104
Molecular Formular: C20H24FN3O4
Molecular Mass: 389.4206632
Monoisotopic Mass: 389.17508448
SMILES and InChIs

SMILES:
c1(c(cc2c(c1OC)n(cc(c2=O)C(=O)O)C1CC1)F)N1CCCC(C1)NC
Canonical SMILES:
CNC1CCCN(C1)c1c(F)cc2c(c1OC)n(cc(c2=O)C(=O)O)C1CC1
InChI:
InChI=1S/C20H24FN3O4/c1-22-11-4-3-7-23(9-11)17-15(21)8-13-16(19(17)28-2)24(12-5-6-12)10-14(18(13)25)20(26)27/h8,10-12,22H,3-7,9H2,1-2H3,(H,26,27)
InChIKey:
MGQLHRYJBWGORO-UHFFFAOYSA-N

Cite this record

CBID:161104 http://www.chembase.cn/molecule-161104.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-cyclopropyl-6-fluoro-8-methoxy-7-[3-(methylamino)piperidin-1-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
IUPAC Traditional name
balofloxacin
Synonyms
(+/-)-1-Cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-[3-(methylamino)-1-piperidinyl]-4-oxo-3-quinolinecarboxylic Acid Dihydrate
Baloxin
Q 35
Balofloxacin Dihydrate
1-Cyclopropyl-6-fluoro-8-Methoxy-7-(3-(MethylaMino)piperidin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
Balofloxacin
CAS Number
127294-70-6
151060-21-8
PubChem SID
162255239
PubChem CID
65958

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 65958 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.6862917  H Acceptors
H Donor LogD (pH = 5.5) -0.7288079 
LogD (pH = 7.4) -0.43143335  Log P -0.43420866 
Molar Refractivity 103.5828 cm3 Polarizability 38.475002 Å3
Polar Surface Area 82.11 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Off-White to Pale Yellow Solid expand Show data source
Melting Point
>120°C (dec.) expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Target
Others expand Show data source
Purity
97% expand Show data source
Salt Data
Free Base expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B116000 external link
Fluorinated quinolone antibacterial.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Marutani, K., et al.: Antimicrob. Agents Chemother., 37, 2217 (1993)
  • • Nakagawa, T., et al.: Arzneim.-Forsch., 45, 719 (1993)
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PATENTS

PATENTS

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INTERNET

INTERNET

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