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Gatifloxacin-Dimer 1

CAT: 1134-ESS0239-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:1134-ESS0239-01Size:5 mg
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CAS Number
1497338-46-1
GHS Codes
GHS07
P Phrases
P201, P202, P260, P264
Structure Composition
C 60.92% H 4.96% F 5.84% N 8.61% O 19.67%
Synonyms
7,7′- (2-Methyl-1,4-piperazinediyl) bis[1-cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-4-oxo-3-quinolinecarboxylic acid]
H Phrases
H302, H312, H332
UDF Signal Word
Warning
Hazard Statement
Not dangerous goods.
Applications
Gatifloxacin Impurity
Molecular Formula
C33H32F2N4O8
Molecular Weight
650.64179
Packaging Group
Not Available. Not dangerous goods.
Shipping Conditions
Room temerature
Storage Conditions
Freezer @ -20ºC
Hazardous Class
Not dangerous goods.

Chemical Information

Gatifloxacin Dimer 1
CAS Number1497338-46-1
PubChem CID122199249
IUPAC Name7-[4-(3-carboxy-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl)-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
Molecular FormulaC33H32F2N4O8
Molecular Weight650.6
XLogP5.4
Topological Polar Surface Area140
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count14
Rotatable Bond Count8
Heavy Atom Count47
Formal Charge0
Complexity1390
SMILES
CC1CN(CCN1C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F)C5=C(C=C6C(=C5OC)N(C=C(C6=O)C(=O)O)C7CC7)F
InChI
InChI=1S/C33H32F2N4O8/c1-15-12-36(26-22(34)10-18-24(30(26)46-2)38(16-4-5-16)13-20(28(18)40)32(42)43)8-9-37(15)27-23(35)11-19-25(31(27)47-3)39(17-6-7-17)14-21(29(19)41)33(44)45/h10-11,13-17H,4-9,12H2,1-3H3,(H,42,43)(H,44,45)
InChIKey
OAOKMKFXDYQBID-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Gatifloxacin Dimer 1
CAS: 1497338-46-1
CID: 122199249
Formula: C33H32F2N4O8
MW: 650.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight650.6
XLogP35.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count14
Rotatable Bond Count8
Exact Mass650.21882032
Monoisotopic Mass650.21882032
Topological Polar Surface Area140 Ų
Heavy Atom Count47
Formal Charge0
Complexity1390
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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