1'-Hydroxy bufuralol , CAS No.57704-16-2

CAS: 57704-16-2 Cat. No.: H649258 Formula: C₁₆H₂₃NO₃ Molecular Weight: 277.36

Synonyms

HY-122277 | 1'-Hydroxy bufuralol | 1&prime-Hydroxybufuralol | 2-(tert-butylamino)-1-[7-(1-hydroxyethyl)-1-benzofuran-2-yl]ethanol | NCGC00165923-01 | 2,7-Benzofurandimethanol, alpha2-(((1,1-dimethylethyl)amino)methyl)-alpha7-methyl- | Ro 037410 | Ro 03-74

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

1'-Hydroxy bufuralol, the main metabolite of bufuralol, can reflect CYP2D activity

Form:Solid

IC50& Target:CYP2

Specifications

Synonyms

HY-122277 | 1'-Hydroxy bufuralol | 1&prime-Hydroxybufuralol | 2-(tert-butylamino)-1-[7-(1-hydroxyethyl)-1-benzofuran-2-yl]ethanol | NCGC00165923-01 | 2,7-Benzofurandimethanol, alpha2-(((1,1-dimethylethyl)amino)methyl)-alpha7-methyl- | Ro 037410 | Ro 03-74

Biochemical and Physiological Mechanisms

1'-Hydroxy bufuralol, the main metabolite of bufuralol, can reflect CYP2D activity.

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

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

Names and Identifiers

• Canonical Smiles: CC(C1=CC=CC2=C1OC(=C2)C(CNC(C)(C)C)O)O
• IUPAC Name: 2-(tert-butylamino)-1-[7-(1-hydroxyethyl)-1-benzofuran-2-yl]ethanol
• InChIKey: GTYMTYBCXVOBBB-UHFFFAOYSA-N
• INCHI: 1S/C16H23NO3/c1-10(18)12-7-5-6-11-8-14(20-15(11)12)13(19)9-17-16(2,3)4/h5-8,10,13,17-19H,9H2,1-4H3
• Isomeric SMILES: CC(C1=CC=CC2=C1OC(=C2)C(CNC(C)(C)C)O)O
• Molecular Weight: 277.36
• Reaxy-Rn: 9135303
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9135303&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzofurans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofurans
• Alternative Parents: Aralkylamines Benzenoids Heteroaromatic compounds Furans Secondary alcohols 1,2-aminoalcohols Oxacyclic compounds Dialkylamines Organopnictogen compounds Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzofuran - Aralkylamine - Benzenoid - Furan - Heteroaromatic compound - 1,2-aminoalcohol - Secondary alcohol - Secondary aliphatic amine - Secondary amine - Oxacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Alcohol - Aromatic alcohol - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 277.360 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 277.168 Da
• Monoisotopic Mass: 277.168 Da
• Topological Polar Surface Area: 65.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 315.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Frequently Asked Questions

How should this product be stored?

Store at ?20 °C, desiccated. Keep the container tightly closed with desiccant — the material is moisture-sensitive.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 57704-16-2, the molecular formula is C16H23NO3, and the molecular weight is 277.36 g/mol. InChIKey GTYMTYBCXVOBBB-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.