Sitafloxacin Impurity Q

CAT: 1299-RM-S111617-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-S111617-01Size:10 mg

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CAS Number

127199-26-2

Synonyms

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

Molecular Formula

C13H7ClF3NO3

Molecular Weight

317.65

Target Alternative Name

Sitafloxacin

Product Name Synonym

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

Chemical Information

8-Chloro-6,7-difluoro-1-[(1S,2R)-2-fluorocyclopropyl]-1,4-dihydro-4-oxo-3-quinolinecarboxylic Acid

CAS Number	127199-26-2
PubChem CID	9995973
IUPAC Name	8-chloro-6,7-difluoro-1-[(1S,2R)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid
Molecular Formula	C13H7ClF3NO3
Molecular Weight	317.65
XLogP	3.4
Topological Polar Surface Area	57.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	2
Heavy Atom Count	21
Formal Charge	0
Complexity	529

SMILES

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

InChI

InChI=1S/C13H7ClF3NO3/c14-9-10(17)7(16)1-4-11(9)18(8-2-6(8)15)3-5(12(4)19)13(20)21/h1,3,6,8H,2H2,(H,20,21)/t6-,8+/m1/s1

InChIKey

HYNVUCYYHOBXLB-SVRRBLITSA-N

Chemical Structure

2D Structure

CAS: 127199-26-2

CID: 9995973

Formula: C13H7ClF3NO3

MW: 317.65

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	317.65
XLogP3	3.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	2
Exact Mass	317.0066553
Monoisotopic Mass	317.0066553
Topological Polar Surface Area	57.6 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	529
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