3-Nitro-4-phenoxy-5-sulfamoylbenzoesure

3-(Aminosulfonyl)-5-nitro-4-phenoxybenzoic acid

HCID 119926CAS 28328-53-2

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Grundinformationen

Standard-SMILES: NS(=O)(=O)c1cc(C(=O)O)cc([N+](=O)[O-])c1Oc1ccccc1
InChIKey: NXJUSSNAIUIVKY-UHFFFAOYSA-N
Summenformel: C13H10N2O7S
Durchschnittliche Molmasse: 338,29 g/mol
Monoisotopische Masse: 338,02087166

Namen und Bezeichner

Bevorzugter Name: 3-(Aminosulfonyl)-5-nitro-4-phenoxybenzoic acid
IUPAC: 3-nitro-4-phenoxy-5-sulfamoylbenzoic acid
Lokaler Name: 3-Nitro-4-phenoxy-5-sulfamoylbenzoesure
Englischer Name: 3-Nitro-4-phenoxy-5-sulfaMoylbenzoic Acid
Summenformel: C13H10N2O7S
Molmasse: 338.29

Namen und Synonyme

3-Nitro-4-phenoxy-5-sulfamoylbenzoic acid28328-53-2P531HR643JEINECS 248-970-6Benzoic acid, 3-(aminosulfonyl)-5-nitro-4-phenoxy-UNII-P531HR643JDTXSID409510223-(Aminosulfonyl)-5-nitro-4-phenoxybenzoic acidRefChem:92548DTXCID00889019248-970-6Bumetanide EP Impurity A

Weitere Namen anzeigen

Bumetanil impurity ABuMetanide Related CoMpound B[3-(phenylthio)propylthio]benzeneBumetanide USP Related Compound B3-Nitro-4-phenoxy-5-sulfamoylbenzoiBumetanide Impurity 1 (Bumetanide EP Impurity A)

3-Nitro-4-phenoxy-5-sulphamoylbenzoic acid3-Nitro-4-phenoxy-5-sulfamoyl-benzoic Acid3-AMINOSULFONYL-5-NITRO-4-PHENOXY BENZOIC ACIDBumetanide impurity (3-Nitro-4-phenoxy-5-sulfamoylbenzoic Acid)MFCD08063825Bumetanide Impurity 2Bumetanide impurity A CRSSCHEMBL573640

Datenbank-Bezeichner

CAS: 28328-53-2
PubChem CID: 119926
DTXSID: DTXSID40951022
UNII: P531HR643J
EC Number: 248-970-6
Nikkaji: J250.697A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,4
Polarare Oberfläche (TPSA): 161 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 8
Frei drehbare Bindungen: 4
Schwere Atome: 23
Formalladung: 0
Komplexität: 548

Experimentelle und physikochemische Eigenschaften

Endocrine DisruptorsPotential endocrine disrupting compound

Physikochemische Eigenschaften

Schmelzpunkt: 251 · 251-253°C (dec.)
Siedepunkt: 547.6 · 547.6±60.0 °C(Predicted)
Dichte: 1.585 · 1.585±0.06 g/cm3(Predicted)
storage temp.: Refrigerator
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
pka: 3.13 · 3.13±0.10(Predicted)
Farbe: Light Brown to Yellow
Major Application: pharmaceutical (small molecule)
InChI: InChI=1S/C13H10N2O7S/c14-23(20,21)11-7-8(13(16)17)6-10(15(18)19)12(11)22-9-4-2-1-3-5-9/h1-7H,(H,16,17)(H2,14,20,21)
InChIKey: NXJUSSNAIUIVKY-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC([N+]([O-])=O)=C(OC2=CC=CC=C2)C(S(N)(=O)=O)=C1

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 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.