4-hydroxy Tolbutamide - Moligand™, ≥98% , CAS No.5719-85-7

CAS: 5719-85-7 Cat. No.: H769784 분자식: C₁₂H₁₈N₂O₄S 분자량: 286.35 PubChem CID: 3656

GRADE & PURITY Moligand™, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

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 antidiabetic.

Specifications

사양 및 순도

Moligand™, ≥98%

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

ACTIVATOR

순수함

≥98%

이름과 식별자

• 정식 스마일: CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)CO
• IUPAC Name: 1-butyl-3-[4-(hydroxymethyl)phenyl]sulfonylurea
• InChIKey: SJRHYONYKZIRPM-UHFFFAOYSA-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)
• 이성체 SMILES: CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)CO
• WGK 독일: 3
• PubChem CID: 3656
• 분자량: 286.35

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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 Organic carbonic acids and derivatives Primary alcohols Organopnictogen compounds 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 - Sulfonyl - Aminosulfonyl compound - Carbonic acid derivative - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Primary alcohol - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Alcohol - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Aromatic alcohol - Aromatic homomonocyclic compound
• 설명: 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: ureas - sulfonamide - benzyl alcohols

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

화학 및 물리적 특성

• 분자량: 286.350 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 286.099 Da
• Monoisotopic Mass: 286.099 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 370.000
• Isotope Atom Count: 0
• 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

참고 문헌

1. Zifei Qin, Peile Wang, Shuyi Duan, Xiaoying Wan, Han Xing, Jing Yang, Xiaojian Zhang, Zhihong Yao, Xinsheng Yao.  (2021)  Potential Determinants for Metabolic Fates and Inhibitory Effects of Isobavachalcone Involving in Human Cytochrome P450, UDP-Glucuronosyltransferase Enzymes, and Efflux Transporters.  JOURNAL OF PHARMACEUTICAL SCIENCES,      [PMID:33610566] [10.1016/j.xphs.2021.02.013]

2. Xinqiang Li, Han Xing, Zifei Qin, Jing Yang, Peile Wang, Xiaojian Zhang, Zhihong Yao, Xinsheng Yao.  (2020)  Potential metabolism determinants and drug–drug interactions of a natural flavanone bavachinin.  RSC Advances,  10  (58): (35141-35152).  [PMID:35515695] [10.1039/D0RA06961B]

3. Xing Han, Yang Jing, Ren Kaidi, Qin Zifei, Wang Peile, Zhang Xiaojian, Yao Zhihong, Gonzalez Frank J, Yao Xinsheng.  (2020)  Investigation on the metabolic characteristics of isobavachin in Psoralea corylifolia L. (Bu-gu-zhi) and its potential inhibition against human cytochrome P450s and UDP-glucuronosyltransferases.  JOURNAL OF PHARMACY AND PHARMACOLOGY,  72  (12): (1865-1878).  [PMID:32750744] [10.1111/jphp.13337]

4. Li Yang, Xu Chunxia, Xu Jinjin, Qin Zifei, Li Shishi, Hu Liufang, Yao Zhihong, Gonzalez Frank J, Yao Xinsheng.  (2020)  Characterization of metabolic activity, isozyme contribution and species differences of bavachin, and identification of efflux transporters for bavachin-O-glucuronide in HeLa1A1 cells.  JOURNAL OF PHARMACY AND PHARMACOLOGY,  72  (12): (1771-1786).  [PMID:32648321] [10.1111/jphp.13324]

5. Qin Zifei, Jia Mengmeng, Yang Jing, Xing Han, Yin Zhao, Yao Zhihong, Zhang Xiaojian, Yao Xinsheng.  (2020)  Multiple circulating alkaloids and saponins from intravenous Kang-Ai injection inhibit human cytochrome P450 and UDP-glucuronosyltransferase isozymes: potential drug–drug interactions.  Chinese Medicine,  15  (1): (1-18).  [PMID:32655683] [10.1186/s13020-020-00349-3]

6. Jiang Tingting, Cheng Ting, Li Jing, Zhou Mengyue, Tan Rong, Yang Xiaojing, Wang Yang, Li Weiwei, Zheng Jiang.  (2020)  Bergaptol, a mechanism-based inactivator of CYP2C9.  MEDICINAL CHEMISTRY RESEARCH,  29  (7): (1230-1237).  [PMID:] [10.1007/s00044-020-02564-x]