Clinafloxacin

HCID 60063CAS 105956-97-6

Substructure search Find similar structures

Basic information

Standard SMILES: NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1
InChIKey: QGPKADBNRMWEQR-UHFFFAOYSA-N
Molecular formula: C17H17ClFN3O3
Average molar mass: 365.8 g/mol
Monoisotopic mass: 365.0942473

Overview

7-(3-amino-1-pyrrolidinyl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-3-quinolinecarboxylic acid is a member of quinolines.

Names & identifiers

Preferred name: Clinafloxacin
IUPAC: 7-(3-aminopyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
English name: Clinafloxacin
Molecular formula: C17H17ClFN3O3
Molecular weight: 365.79

Names & synonyms

CLINAFLOXACIN105956-97-6CI-960clinafloxacineclinafloxacino7-(3-aminopyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid8N86XTF9QDAM-1091PD-127391DTXSID80869455PD 1273917-(3-amino-1-pyrrolidinyl)-8-chloro-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid

Show more names

Aids007759Aids-007759ClinfloxacinColinflosaxinClinofloxacinClinafloxacin (AM-1091Clinafloxacin USP/EP/BP

3-Quinolinecarboxylic acid, 7-(3-amino-1-pyrrolidinyl)-8-chloro-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-clinafloxacinumPD127,391RefChem:126971PD-127,391DTXCID408174377-(3-aminopyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acidC17H17ClFN3O3

Database identifiers

CAS: 105956-97-6
PubChem CID: 60063
DTXSID: DTXSID80869455
ChEMBL: CHEMBL278255
ChEBI: CHEBI:94459
UNII: 8N86XTF9QD
EC Number: 802-484-6
Nikkaji: J356.773G

Properties

Computed structural properties

XLogP: 0.4
Topological polar surface area: 86.9 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 7
Rotatable bonds: 3
Heavy atoms: 25
Formal charge: 0
Complexity: 626

Experimental & physicochemical properties

Solubility>54.9 [ug/mL] (The mean of the results at pH 7.4)

Physicochemical properties

Melting point: 253 · 253-258 C
Boiling point: 592.3 · 592.3±50.0 °C(Predicted)
Density: 1.573 · 1.573±0.06 g/cm3(Predicted)
storage temp.: 2 · Keep in dark place,Sealed in dry,2-8°C
solubility: Acetic Acid (Slightly), DMSO (Slightly)
form: Solid
pka: 6.39 · 6.39±0.50(Predicted)
color: Pale Beige
InChI: InChI=1S/C17H17ClFN3O3/c18-13-14-10(5-12(19)15(13)21-4-3-8(20)6-21)16(23)11(17(24)25)7-22(14)9-1-2-9/h5,7-9H,1-4,6,20H2,(H,24,25)
InChIKey: QGPKADBNRMWEQR-UHFFFAOYSA-N
SMILES: N1(C2CC2)C2=C(C=C(F)C(N3CCC(N)C3)=C2Cl)C(=O)C(C(O)=O)=C1
CAS DataBase Reference: 105956 · 105956-97-6(CAS DataBase Reference)
FDA UNII: 8 N86XTF9QD · 8N86XTF9QD
EPA Substance Registry System: Clinafloxacin (105956-97-6)
Symbol(GHS): 8 · GHS08
Signal word: Warning
Hazard statements: 361 d · H361d
Precautionary statements: 281 · P281
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-63
Safety Statements: 26 · 26-36-36/37
RTECS: 1800600 · VB1800600

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H361 (100%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]

P203, P280, P318, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesRepr. 2 (100%)

Safety data

rtecs: VB1800600
risk_code: 36/37/38-63
Signal word: Warning
Symbol(GHS): GHS08
hazard_code: Xi,Xn
safety_code: 26-36-36/37
Hazard statements: H361d
Precautionary statements: P281

Chemistry & industry

Pharmacology

MeSH Pharmacological Classification · 2 items

Substances that inhibit the growth or reproduction of BACTERIA.

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.