CAS 112811-57-1 PD 135042 (HCID 465562)

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Basic information

CAS: 112811-57-1
Standard SMILES: COc1c(N2CCNCC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIKey: XJCSNIFKGXSDGN-UHFFFAOYSA-N
Molecular formula: C18H20FN3O4
Average molar mass: 361.4 g/mol
Monoisotopic mass: 361.14378434

Overview

inhibits DNA gyrase and topoisomerase IV; structure in first source

Names & identifiers

Preferred name: PD 135042
IUPAC: 1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
English name: 1-Cyclopropyl-6-fluoro-8-Methoxy-4-oxo-7-(piperazin-1-yl)1,4-dihydroquinoline-3-carboxylic acid
Molecular formula: C18H20FN3O4
Molecular weight: 361.37

Names & synonyms

112811-57-1PD 135042BOB2CYB4VW3-Quinolinecarboxylic acid, 1-cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-4-oxo-7-(1-piperazinyl)-DTXSID70150187PD-135042RefChem:170531DTXCID70726781-Cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid3-Desmethyl GatifloxacinDesmethyl Gatifloxacin1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid

Show more names

Gatifloxacin USP RC DGatifloxacin Impurity 6Gatifloxacin Impurity DGatifloxacin Impurity 11Gatifloxacin Impurity1377Gatifloxacin USP IMpurity D

MFCD259735058-methoxyciprofloxacinPD1350423-DesmethylGatifloxacin-d8AM 11471794941-53-91-Cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic AcidGatifloxacin USP Related Compound D

Properties

Computed structural properties

XLogP: -1.1
Topological polar surface area: 82.1 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 8
Rotatable bonds: 4
Heavy atoms: 26
Formal charge: 0
Complexity: 618

Physicochemical properties

Melting point: 197 °C · 197 °C(Solv: chloroform (67-66-3); ethanol (64-17-5))
Boiling point: 611.3 · 611.3±55.0 °C(Predicted)
Density: 1.441 · 1.441±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C(protect from light)
pka: 6.43 · 6.43±0.50(Predicted)
Major Application: pharmaceutical
InChI: InChI=1S/C18H20FN3O4/c1-26-17-14-11(8-13(19)15(17)21-6-4-20-5-7-21)16(23)12(18(24)25)9-22(14)10-2-3-10/h8-10,20H,2-7H2,1H3,(H,24,25)
InChIKey: XJCSNIFKGXSDGN-UHFFFAOYSA-N
SMILES: N1(C2CC2)C2=C(C=C(F)C(N3CCNCC3)=C2OC)C(=O)C(C(O)=O)=C1
FDA UNII: 2 CYB4VW · BOB2CYB4VW
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302+H312+H332 (100%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

wgk: WGK 3
hs_code: 2933599550
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H315-H319-H335
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Pharmacology

MeSH Pharmacological Classification · 1 item

Compounds that inhibit the activity of DNA TOPOISOMERASE II. Included in this category are a variety of ANTINEOPLASTIC AGENTS which target the eukaryotic form of topoisomerase II and ANTIBACTERIAL AGENTS which target the prokaryotic form of topoisomerase II.