4-Hydroxytolbutamide-d9 - ≥99% , CAS No.1185112-19-9

CAS: 1185112-19-9 Cat. No.: H650020 Molecular Weight: 295.4 PubChem CID: 45039534

GRADE & PURITY ≥99%

Synonyms

Hydroxy Tolbutamide D9 | J-003804 | HY-100641S | 3-[(1,1,2,2,3,3,4,4,4-?H?)butyl]-1-[4-(hydroxymethyl)benzenesulfonyl]urea | 4-Hydroxytolbutamide-d9 | Hydroxy Tolbutamide-d9 | Hydroxymethylcarbutamide-d9 | F91041 | DTXSID80662029 | MS-24231 | 1-[4-(hydrox

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

4-Hydroxytolbutamide-d 9 is the deuterium labeled 4-Hydroxytolbutamide. 4-Hydroxytolbutamide (Hydroxytolbutamide) is a metabolite of Tolbutamide. 4-Hydroxytolbutamide is metabolized by CYP2C8 and CYP2C9. Tolbutamide is a first generation potassium channel blocker and a sulfonylurea oral antidiabetic.

In Vitro

Stable heavy isotopes of hydrogen, carbon, and other elements have been incorporated into drug molecules, largely as tracers for quantitation during the drug development process. Deuteration has gained attention because of its potential to affect the pharmacokinetic and metabolic profiles of drugs. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

Specifications

Synonyms

Hydroxy Tolbutamide D9 | J-003804 | HY-100641S | 3-[(1, 1, 2, 2, 3, 3, 4, 4, 4-?H?)butyl]-1-[4-(hydroxymethyl)benzenesulfonyl]urea | 4-Hydroxytolbutamide-d9 | Hydroxy Tolbutamide-d9 | Hydroxymethylcarbutamide-d9 | F91041 | DTXSID80662029 | MS-24231 | 1-[4-(hydrox

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

4-Hydroxytolbutamide-d 9 is the deuterium labeled 4-Hydroxytolbutamide. 4-Hydroxytolbutamide (Hydroxytolbutamide) is a metabolite of Tolbutamide. 4-Hydroxytolbutamide is metabolized by CYP2C8 and CYP2C9. Tolbutamide is a first generation potassium channel

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)CO
• IUPAC Name: 1-[4-(hydroxymethyl)phenyl]sulfonyl-3-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)urea
• InChIKey: SJRHYONYKZIRPM-WRMMWXQOSA-N
• 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)/i1D3,2D2,3D2,8D2
• Isomeric SMILES: [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])NC(=O)NS(=O)(=O)C1=CC=C(C=C1)CO
• PubChem CID: 45039534
• Molecular Weight: 295.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Benzenesulfonyl compounds Benzyl alcohols Sulfonylureas Organosulfonic acids and derivatives Aminosulfonyl compounds Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - Benzyl alcohol - Sulfonylurea - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Alcohol - Aromatic alcohol - Hydrocarbon derivative - Organic oxide - Primary alcohol - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 295.400 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 295.155 Da
• Monoisotopic Mass: 295.155 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 370.000
• Isotope Atom Count: 9
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1