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1246816-75-0 molecular structure
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7-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-(13C,2H3)methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid hydrochloride

ChemBase ID: 174838
Molecular Formular: C21H25ClFN3O4
Molecular Mass: 438.88495804
Monoisotopic Mass: 438.15511703
SMILES and InChIs

SMILES:
c1(c(cc2c(c1O[13CH3])n(cc(c2=O)C(=O)O)C1CC1)F)N1C[C@H]2[C@@H](C1)NCCC2.Cl
Canonical SMILES:
[13CH3]Oc1c(N2C[C@@H]3[C@H](C2)CCCN3)c(F)cc2c1n(cc(c2=O)C(=O)O)C1CC1.Cl
InChI:
InChI=1S/C21H24FN3O4.ClH/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24;/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28);1H/t11-,16+;/m0./s1/i1+1;
InChIKey:
IDIIJJHBXUESQI-FHKAMWNBSA-N

Cite this record

CBID:174838 http://www.chembase.cn/molecule-174838.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-(13C,2H3)methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid hydrochloride
IUPAC Traditional name
7-[(4aS,7aS)-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-(13C,2H3)methoxy-4-oxoquinoline-3-carboxylic acid hydrochloride
Synonyms
1-Cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-[(4aS,7aS)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxo-3-quinolinecarboxylic Acid-13CD3 Hydrochloride
BAY-12-8039-13CD3
Actira-13CD3
Avalox-13CD3
Proflox-13CD3
Moxifloxacin Hydrochloride-13CD3
CAS Number
1246816-75-0
PubChem SID
164230748
PubChem CID
71750853

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M745003 external link Add to cart
PubChem 71750853 external link
Data Source Data ID Price
TRC
M745003 external link Add to cart Please log in.
Data Source Data ID
PubChem 71750853 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.6861296  H Acceptors
H Donor LogD (pH = 5.5) -0.79074246 
LogD (pH = 7.4) -0.4932184  Log P -0.49897495 
Molar Refractivity 106.224 cm3 Polarizability 39.592186 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
Yellow Solid expand Show data source
Melting Point
233-236°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 - M745003 external link
A fluorinated quinolone antibacterial.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Woodcock, J.M., et al.: Antimicrob. Ag. Chemother., 41, 101 (1997)
  • • Stass, H., et al.: Antimicrob. Ag. Chemother., 42, 2060 (1998)
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PATENTS

PATENTS

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INTERNET

INTERNET

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