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Bumetanide Butyl Ester

CAT: 0572-TRC-B689565-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B689565-250MGSize:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
32643-00-8
Synonyms
Butyl 3-(Butylamino)-4-phenoxy-5-sulphamoylbenzoate; Bumetanide Imp. C (EP); Benzoic acid, 3-(aminosulfonyl)-5-(butylamino)-4-phenoxy-, butyl ester; Benzoic acid, 3-(butylamino)-4-phenoxy-5-sulfamoyl-, butyl ester (8CI); PF 1760; Bumetanide Impurity C
Hazard Statement
No Data Available
Purity
>95% (HPLC)
Smiles
CCCCNc1cc(cc(c1Oc2ccccc2)S(=O)(=O)N)C(=O)OCCCC
Molecular Formula
C21 H28 N2 O5 S
Molecular Weight
420.52
InChI
InChI=1S/C21H28N2O5S/c1-3-5-12-23-18-14-16(21(24)27-13-6-4-2)15-19(29(22,25)26)20(18)28-17-10-8-7-9-11-17/h7-11,14-15,23H,3-6,12-13H2,1-2H3,(H2,22,25,26)
Additionnal Information
IUPAC name: butyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Butyl 3-(aminosulfonyl)-5-(butylamino)-4-phenoxybenzoate
CAS Number32643-00-8
PubChem CID122917
IUPAC Namebutyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
Molecular FormulaC21H28N2O5S
Molecular Weight420.5
XLogP4.4
Topological Polar Surface Area116
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count12
Heavy Atom Count29
Formal Charge0
Complexity586
SMILES
CCCCNC1=C(C(=CC(=C1)C(=O)OCCCC)S(=O)(=O)N)OC2=CC=CC=C2
InChI
InChI=1S/C21H28N2O5S/c1-3-5-12-23-18-14-16(21(24)27-13-6-4-2)15-19(29(22,25)26)20(18)28-17-10-8-7-9-11-17/h7-11,14-15,23H,3-6,12-13H2,1-2H3,(H2,22,25,26)
InChIKey
FUBXAOXPLXHBPG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Butyl 3-(aminosulfonyl)-5-(butylamino)-4-phenoxybenzoate
CAS: 32643-00-8
CID: 122917
Formula: C21H28N2O5S
MW: 420.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight420.5
XLogP34.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count12
Exact Mass420.17189317
Monoisotopic Mass420.17189317
Topological Polar Surface Area116 Ų
Heavy Atom Count29
Formal Charge0
Complexity586
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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