3-Hydroxy-p-butyrophenetidine - 10mM in DMSO , CAS No.1083-57-4

CAS: 1083-57-4 Cat. No.: H420550 Molecular Weight: 223.27 EC Number: 214-109-8

GRADE & PURITY 10mM in DMSO

Synonyms

Bucetin|1083-57-4|3-Hydroxy-p-butyrophenetidine|Betadid|N-(4-Ethoxyphenyl)-3-hydroxybutanamide|3-Hydroxy-p-butyrophenetidide|Butanamide, N-(4-ethoxyphenyl)-3-hydroxy-|Bucetinum|3-Hydroxy-4-butyrophenetidide|4'-Ethoxy-3-hydroxybutyranilide|p-BUTYROPHENETID

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Application：

Refer to the product′s Certificate of Analysis for more information on a suitable instrument technique. Contact Technical Service for further support.

Specifications

Synonyms

Bucetin | 1083-57-4 | 3-Hydroxy-p-butyrophenetidine | Betadid | N-(4-Ethoxyphenyl)-3-hydroxybutanamide | 3-Hydroxy-p-butyrophenetidide | Butanamide, N-(4-ethoxyphenyl)-3-hydroxy- | Bucetinum | 3-Hydroxy-4-butyrophenetidide | 4'-Ethoxy-3-hydroxybutyranilide | p-BUTYROPHENETID

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Product Properties

• ALogP: 1.8

Names and Identifiers

• Canonical Smiles: CCOC1=CC=C(C=C1)NC(=O)CC(C)O
• IUPAC Name: N-(4-ethoxyphenyl)-3-hydroxybutanamide
• InChIKey: LIAWQASKBFCRNR-UHFFFAOYSA-N
• INCHI: 1S/C12H17NO3/c1-3-16-11-6-4-10(5-7-11)13-12(15)8-9(2)14/h4-7,9,14H,3,8H2,1-2H3,(H,13,15)
• Isomeric SMILES: CCOC1=CC=C(C=C1)NC(=O)CC(C)O
• RTECS: EU0900000
• Molecular Weight: 223.27
• Reaxy-Rn: 2725755
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2725755&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Anilides
• Alternative Parents: Phenoxy compounds Phenol ethers N-arylamides Alkyl aryl ethers Fatty amides Secondary carboxylic acid amides Secondary alcohols Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Anilide - Phenoxy compound - Phenol ether - N-arylamide - Alkyl aryl ether - Fatty amide - Fatty acyl - Carboxamide group - Secondary alcohol - Secondary carboxylic acid amide - Carboxylic acid derivative - Ether - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Alcohol - Organic oxygen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
• 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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rattus norvegicus (775804 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 160 °C
• Molecular Weight: 223.270 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 223.121 Da
• Monoisotopic Mass: 223.121 Da
• Topological Polar Surface Area: 58.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 212.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1