Sitafloxacin Impurity 17

CAT: 1299-RM-S111643-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-S111643-01Size:10 mg

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CAS Number

127199-00-2

Synonyms

6,7-difluoro-1- ((1R,2S) -2-fluorocyclopropyl) -4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Molecular Formula

C13H8F3NO3

Molecular Weight

283.21

Target Alternative Name

Sitafloxacin

Product Name Synonym

6,7-difluoro-1- ((1R,2S) -2-fluorocyclopropyl) -4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Chemical Information

6,7-Difluoro-1-(cis-2-fluorocyclopropyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

CAS Number	127199-00-2
PubChem CID	13852420
IUPAC Name	6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid
Molecular Formula	C13H8F3NO3
Molecular Weight	283.20
XLogP	1.9
Topological Polar Surface Area	57.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	2
Heavy Atom Count	20
Formal Charge	0
Complexity	495

SMILES

C1[C@H]([C@H]1F)N2C=C(C(=O)C3=CC(=C(C=C32)F)F)C(=O)O

InChI

InChI=1S/C13H8F3NO3/c14-7-1-5-10(2-8(7)15)17(11-3-9(11)16)4-6(12(5)18)13(19)20/h1-2,4,9,11H,3H2,(H,19,20)/t9-,11+/m0/s1

InChIKey

TVOYMYXRLULSCE-GXSJLCMTSA-N

Chemical Structure

2D Structure

CAS: 127199-00-2

CID: 13852420

Formula: C13H8F3NO3

MW: 283.20

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	283.20
XLogP3	1.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	2
Exact Mass	283.04562760
Monoisotopic Mass	283.04562760
Topological Polar Surface Area	57.6 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	495
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes