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1173021-78-7 molecular structure
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7-fluoro-2-methyl-6-[4-(2H3)methylpiperazin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid hydrochloride

ChemBase ID: 156373
Molecular Formular: C18H21ClFN3O4
Molecular Mass: 397.8284432
Monoisotopic Mass: 397.12046207
SMILES and InChIs

SMILES:
CN1CCN(CC1)c1c(cc2c3c1OCC(n3cc(c2=O)C(=O)O)C)F.Cl
Canonical SMILES:
CN1CCN(CC1)c1c(F)cc2c3c1OCC(n3cc(c2=O)C(=O)O)C.Cl
InChI:
InChI=1S/C18H20FN3O4.ClH/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21;/h7-8,10H,3-6,9H2,1-2H3,(H,24,25);1H
InChIKey:
CAOOISJXWZMLBN-UHFFFAOYSA-N

Cite this record

CBID:156373 http://www.chembase.cn/molecule-156373.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-fluoro-2-methyl-6-[4-(2H3)methylpiperazin-1-yl]-10-oxo-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-6-[4-(2H3)methylpiperazin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid hydrochloride
Synonyms
Ofloxacin-d3 hydrochloride
氧氟沙星-d3 盐酸盐
CAS Number
1173021-78-7
MDL Number
MFCD11975226
PubChem SID
162250511
PubChem CID
71312302

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
32998 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312302 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.4470572  H Acceptors
H Donor LogD (pH = 5.5) 0.616237 
LogD (pH = 7.4) -0.2825112  Log P 0.65427977 
Molar Refractivity 94.9359 cm3 Polarizability 34.82272 Å3
Polar Surface Area 73.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Mass Shift
M+3 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Grade
VETRANAL™, analytical standard expand Show data source
Empirical Formula (Hill Notation)
C18D3H17FN3O4 · HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 32998 external link
Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC

REFERENCES

REFERENCES

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PATENTS

PATENTS

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