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4-Hydroxytolbutamide

CAT: 0013-GTR19226796-04Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19226796-04Size:25 mg
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Description
4-Hydroxytolbutamide is the primary active metabolite of the sulfonylurea drug Tolbutamide, formed via CYP2C8/2C9 metabolism. It is used as a reference standard in pharmacokinetic studies and in vitro assays to investigate drug metabolism, cytochrome P450 enzyme activity, and hypoglycemic agent mechanisms.
CAS Number
5719-85-7
Field of Research
Cell Biology, Metabolism Research, Pharmacology & Drug Discovery
Smiles
O=C (NCCCC) NS (=O) (=O) C1=CC=C (C=C1) CO
Molecular Formula
C12H18N2O4S
Molecular Weight
286.35
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Hydroxytolbutamide

4-hydroxytolbutamide is a urea that consists of 1-butylurea having a 4-hydroxymethylbenzenesulfonyl group attached at the 3-position. It has a role as a metabolite. It is a member of benzyl alcohols, a sulfonamide and a member of ureas.

CAS Number5719-85-7
PubChem CID3656
IUPAC Name1-butyl-3-[4-(hydroxymethyl)phenyl]sulfonylurea
Molecular FormulaC12H18N2O4S
Molecular Weight286.35
XLogP1.1
Topological Polar Surface Area104
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count19
Formal Charge0
Complexity370
SMILES
CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)CO
InChI
InChI=1S/C12H18N2O4S/c1-2-3-8-13-12(16)14-19(17,18)11-6-4-10(9-15)5-7-11/h4-7,15H,2-3,8-9H2,1H3,(H2,13,14,16)
InChIKey
SJRHYONYKZIRPM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Hydroxytolbutamide
CAS: 5719-85-7
CID: 3656
Formula: C12H18N2O4S
MW: 286.35
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight286.35
XLogP31.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass286.09872823
Monoisotopic Mass286.09872823
Topological Polar Surface Area104 Ų
Heavy Atom Count19
Formal Charge0
Complexity370
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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T14040-014-Hydroxytolbutamide
HY-100641S4-Hydroxytolbutamide-d9
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MBS6029325-01Hydroxytolbutamide (N-(Butylamnocarbonyl)-4-hydroxymethylbenzenesulfonamide)
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MBS6044881-01Hydroxytolbutamide-d9 (N-(Butylamnocarbonyl)-4-hydroxymethylbenzenesulfonamide-d9)
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