BIX - ≥98%(HPLC) , CAS No.101714-41-4

CAS: 101714-41-4 Cat. No.: B288217 Formula: C₉H₇NO₃S Molecular Weight: 209.22 EC Number: 808-327-8

GRADE & PURITY ≥98%(HPLC)

Synonyms

AS-79949 | HY-110188 | 1-(3,4-dihydroxyphenyl)-2-thiocyanato-ethanone | STL417030 | EN300-209059 | F76060 | 1-(3,4-dihydroxyphenyl)-2-thiocyanate-ethanone | 2-(3,4-Dihydroxyphenyl)-2-oxoethyl ester thiocyanic acid | BIX | BEA71441 | Thiocyanic acid, 2-(3,

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

application：

BIX has been used in cell viability assay.

Specifications

Synonyms

AS-79949 | HY-110188 | 1-(3,4-dihydroxyphenyl)-2-thiocyanato-ethanone | STL417030 | EN300-209059 | F76060 | 1-(3,4-dihydroxyphenyl)-2-thiocyanate-ethanone | 2-(3,4-Dihydroxyphenyl)-2-oxoethyl ester thiocyanic acid | BIX | BEA71441 | Thiocyanic acid, 2-(3,

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

BiP (Hsp70-5) ER molecular chaperone inducer; induces BiP expression in vivo and in vitro. Prevent cell death of neurons and retinal cell lines caused by endoplasmic reticulum stress. BIX (BiP protein inducer X) induces the expression of the endoplasmic r

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.

Purity

≥98%(HPLC)

Names and Identifiers

Pubchem Sid

504768472

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504768472

Canonical Smiles

C1=CC(=C(C=C1C(=O)CSC#N)O)O

IUPAC Name

[2-(3,4-dihydroxyphenyl)-2-oxoethyl] thiocyanate

InChIKey

SVFLBLCWKKQKDW-UHFFFAOYSA-N

INCHI

1S/C9H7NO3S/c10-5-14-4-9(13)6-1-2-7(11)8(12)3-6/h1-3,11-12H,4H2

Isomeric SMILES

C1=CC(=C(C=C1C(=O)CSC#N)O)O

WGK Germany

3

Molecular Weight

209.22

Reaxy-Rn

3292146

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3292146&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Catechols Benzoyl derivatives Aryl alkyl ketones 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Thiocyanates Sulfenyl compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Benzoyl - Catechol - Aryl alkyl ketone - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Sulfenyl compound - Thiocyanate - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• External Descriptors: catechols - aromatic ketone - thiocyanates

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

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 20.92, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 20.92, Max Conc. mM: 100
• Molecular Weight: 209.220 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 209.015 Da
• Monoisotopic Mass: 209.015 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 260.000
• 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