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Desbutyl Bumetanide

CAT: 0572-TRC-D288780-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D288780-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
28328-54-3
Synonyms
Bumetanide Imp. B (EP); Bumetanide USP Related Compound A; Bumetanide USP RC A; Benzoic acid, 3-amino-5-(aminosulfonyl)-4-phenoxy-; Benzoic acid, 3-amino-4-phenoxy-5-sulfamoyl- (8CI); 3-Amino-4-phenoxy-5-sulfamoylbenzoic acid; Desbutylbumetanide; PF 1578; Bumetanide Related Compound A; Bumetanide Impurity B
Hazard Statement
Causes skin irritation
Purity
>95% (HPLC)
Smiles
Nc1cc(cc(c1Oc2ccccc2)S(=O)(=O)N)C(=O)O
Molecular Formula
C13 H12 N2 O5 S
Molecular Weight
308.31
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)
Additionnal Information
IUPAC name: 3-amino-4-phenoxy-5-sulfamoylbenzoic acid
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

3-Amino-4-phenoxy-5-sulfamoylbenzoic acid
CAS Number28328-54-3
PubChem CID119927
IUPAC Name3-amino-4-phenoxy-5-sulfamoylbenzoic acid
Molecular FormulaC13H12N2O5S
Molecular Weight308.31
XLogP0.9
Topological Polar Surface Area141
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count21
Formal Charge0
Complexity469
SMILES
C1=CC=C(C=C1)OC2=C(C=C(C=C2S(=O)(=O)N)C(=O)O)N
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
Chemical Structure
2D Structure
2D structure of 3-Amino-4-phenoxy-5-sulfamoylbenzoic acid
CAS: 28328-54-3
CID: 119927
Formula: C13H12N2O5S
MW: 308.31
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight308.31
XLogP30.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass308.04669266
Monoisotopic Mass308.04669266
Topological Polar Surface Area141 Ų
Heavy Atom Count21
Formal Charge0
Complexity469
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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