Levofloxacin q-acid

HCID 688333CAS 100986-89-8

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Grundinformationen

Standard-SMILES: C[C@H]1COc2c(F)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChIKey: NVKWWNNJFKZNJO-YFKPBYRVSA-N
Summenformel: C13H9F2NO4
Durchschnittliche Molmasse: 281,21 g/mol
Monoisotopische Masse: 281,04996421

Überblick

Ofloxacin impurity a is a member of quinolines.

Namen und Bezeichner

Bevorzugter Name: Levofloxacin q-acid
IUPAC: (2S)-6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
Englischer Name: Levofloxacin carboxylic acid
Summenformel: C13H9F2NO4
Molmasse: 281.21

Namen und Synonyme

100986-89-8Levofloxacin Q-AcidLevofloxacin q-acid, (-)-UNII-08GT8FY84E08GT8FY84E7H-Pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid, 9,10-difluoro-2,3-dihydro-3-methyl-7-oxo-, (3S)-DTXSID60143604(S)-(-)-9,10-Difluoro-2,3-dihydro-3-methyl-7-oxo-7H-pyrido(1,2,3-de)(1,4)benzoxazine-6-carboxylic acid7H-Pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid, 9,10-difluoro-2,3-dihydro-3-methyl-7-oxo-, (3S)-LEVOFLOXACIN HEMIHYDRATE IMPURITY F [EP IMPURITY](S)-9,10-DIFLUORO-3-METHYL-7-OXO-2,3-DIHYDRO-7H-PYRIDO(1,2,3-DE)(1,4)BENZOXAZINE-6-CARBOXYLIC ACIDLEVOFLOXACIN HEMIHYDRATE IMPURITY F (EP IMPURITY)

Weitere Namen anzeigen

Levofloxacin Related CoMpound BLevefluorocarboxylic AcidLevofloxacin EP Impurity C8,9-difluoro-3-methyl-6-oxo-2,3-dihydro-6H-1-oxa-3a-aza-phenalene-5-carboxylic acidS-(-)-9,10-DIFLUORO-2,3-DIHYDRO-3-METHYL-7-OXO-7H-PYRIDO-[1,2,3-DE][1,4]-BENZOXAZINE-6-CARBOXYLIC ACIDS-(-)-9,10-DIFLUORO-2,3-DIHYDRO-3-METHYL-7-OXO-7H-PYRIDO-[1,2,3-DE] [1,4]-BENZOXAZINE-6-CARBOXYLIC ACID(S)-(-)-9,10-Difluoro-2,3-dihydro-3-methyl-7-oxo-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid 97%7H-Pyrido[1oxacin Q-Acid10-difluoro-2

RefChem:153208DTXCID9066095923-011-0Levofloxacin carboxylic acid(S)-9,10-Difluoro-3-methyl-7-oxo-3,7-dihydro-2H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acidMFCD04039905(2S)-6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acidSCHEMBL2333806

Datenbank-Bezeichner

CAS: 100986-89-8
PubChem CID: 688333
DTXSID: DTXSID60143604
ChEBI: CHEBI:167723
UNII: 08GT8FY84E
EC Number: 622-908-1、923-011-0
Nikkaji: J795.481F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,1
Polarare Oberfläche (TPSA): 66,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 7
Frei drehbare Bindungen: 1
Schwere Atome: 20
Formalladung: 0
Komplexität: 495

Physikochemische Eigenschaften

Schmelzpunkt: 300 °C · >300 °C (lit.)
Siedepunkt: 459.2 · 459.2±45.0 °C(Predicted)
Dichte: 1.61 · 1.61±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: DMSO (Slightly)
pka: 4.87 · 4.87±0.40(Predicted)
Farbe: White
InChI: InChI=1S/C13H9F2NO4/c1-5-4-20-12-9(15)8(14)2-6-10(12)16(5)3-7(11(6)17)13(18)19/h2-3,5H,4H2,1H3,(H,18,19)/t5-/m0/s1
InChIKey: NVKWWNNJFKZNJO-YFKPBYRVSA-N
SMILES: O1C2=C(F)C(F)=CC3C(=O)C(C(O)=O)=CN(C2=3)[C@@H](C)C1
CAS Datenbank: 100986 · 100986-89-8(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.