3-Amino-5-(aminosulfonyl)-4-phenoxybenzoesure

3-Amino-4-phenoxy-5-sulfamoylbenzoic acid

HCID 119927CAS 28328-54-3

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Grundinformationen

Standard-SMILES: Nc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIKey: GVQZPZSQRCXSJI-UHFFFAOYSA-N
Summenformel: C13H12N2O5S
Durchschnittliche Molmasse: 308,31 g/mol
Monoisotopische Masse: 308,04669248

Namen und Bezeichner

Bevorzugter Name: 3-Amino-4-phenoxy-5-sulfamoylbenzoic acid
IUPAC: 3-amino-4-phenoxy-5-sulfamoylbenzoic acid
Lokaler Name: 3-Amino-5-(aminosulfonyl)-4-phenoxybenzoesure
Englischer Name: 3-amino-5-(aminosulphonyl)-4-phenoxybenzoic acid
Summenformel: C13H12N2O5S
Molmasse: 308.31

Namen und Synonyme

3-amino-4-phenoxy-5-sulfamoylbenzoic acidDesbutylbumetanide3-Amino-5-(aminosulphonyl)-4-phenoxybenzoic acid9D69CZ7VGU3-AMINO-5-(AMINOSULFONYL)-4-PHENOXYBENZOIC ACIDEINECS 248-971-1UNII-9D69CZ7VGUDTXSID10182568Benzoic acid, 3-amino-5-(aminosulfonyl)-4-phenoxy-RefChem:198230DTXCID5010505928328-54-3

Weitere Namen anzeigen

Bumetanil impurity BBumetanide USP Related Compound A3-Amino-4-phenoxy-5-sulfamoylbenzoiBuMetanide related coMpound A (Desbutyl)

Desbutyl BumetanideBumetanide EP Impurity BMFCD009883163-Amino-4-phenoxy-5-sulfamoyl-benzoic acidPF 15783-Amino-4-phenoxy-5-sulfamoylbenoic acidBUMETANIDE_met013BUTMETANIDERELATEDA

Datenbank-Bezeichner

CAS: 28328-54-3
PubChem CID: 119927
DTXSID: DTXSID10182568
UNII: 9D69CZ7VGU
EC Number: 248-971-1
Nikkaji: J250.698J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,9
Polarare Oberfläche (TPSA): 141 Å²
H-Brücken-Donoren: 3
H-Brücken-Akzeptoren: 7
Frei drehbare Bindungen: 4
Schwere Atome: 21
Formalladung: 0
Komplexität: 469

Experimentelle und physikochemische Eigenschaften

Endocrine DisruptorsPotential endocrine disrupting compound

Collision Cross Section168.69 Å² [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

Physikochemische Eigenschaften

Schmelzpunkt: 250 · 250-256°C
Siedepunkt: 555.3 · 555.3±60.0 °C(Predicted)
Dichte: 1.512 · 1.512±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Löslichkeit: Acetone (Slightly), DMSO (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
pka: 3.91 · 3.91±0.10(Predicted)
Farbe: White to Off-White
Stabilität: Hygroscopic
Major Application: pharmaceutical
InChI: InChI=1S/C13H12N2O5S/c14-10-6-8(13(16)17)7-11(21(15,18)19)12(10)20-9-4-2-1-3-5-9/h1-7H,14H2,(H,16,17)(H2,15,18,19)
InChIKey: GVQZPZSQRCXSJI-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(S(N)(=O)=O)=C(OC2=CC=CC=C2)C(N)=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)

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