(-)-[3R,4S]-Chromanol 293B - ≥98% , CAS No.163163-24-4

CAS: 163163-24-4 Cat. No.: R287586 Molecular Weight: 324.39

GRADE & PURITY ≥98%

Synonyms

CHEBI:34637 | (3R,4S)-Ethanesulfonic acid (6-cyano-3-hydroxy-2,2-dimethyl-chroman-4-yl)-methyl-amide | N-((3R,4S)-6-Cyano-3-hydroxy-2,2-dimethylchroman-4-yl)-N-methylethanesulfonamide | N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

CHEBI:34637 | (3R, 4S)-Ethanesulfonic acid (6-cyano-3-hydroxy-2, 2-dimethyl-chroman-4-yl)-methyl-amide | N-((3R, 4S)-6-Cyano-3-hydroxy-2, 2-dimethylchroman-4-yl)-N-methylethanesulfonamide | N-[(3R, 4S)-6-cyano-3-hydroxy-2, 2-dimethyl-3, 4-dihydrochromen-4-yl]-N-

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

(−)-[3R, 4S]-Chromanol 293B is a selective inhibitor of the slow component of delayed rectifier K+ current

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

≥98%

Names and Identifiers

• Canonical Smiles: CCS(=O)(=O)N(C)C1C(C(OC2=C1C=C(C=C2)C#N)(C)C)O
• IUPAC Name: N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylethanesulfonamide
• InChIKey: HVSJHHXUORMCGK-UONOGXRCSA-N
• INCHI: 1S/C15H20N2O4S/c1-5-22(19,20)17(4)13-11-8-10(9-16)6-7-12(11)21-15(2,3)14(13)18/h6-8,13-14,18H,5H2,1-4H3/t13-,14+/m0/s1
• Isomeric SMILES: CCS(=O)(=O)N(C)[C@@H]1[C@H](C(OC2=C1C=C(C=C2)C#N)(C)C)O
• Molecular Weight: 324.39
• Reaxy-Rn: 8992305
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8992305&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: 2,2-dimethyl-1-benzopyrans
• Alternative Parents: Alkyl aryl ethers Organosulfonamides Organic sulfonamides Benzenoids Aminosulfonyl compounds Secondary alcohols Oxacyclic compounds Nitriles Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2,2-dimethyl-1-benzopyran - Alkyl aryl ether - Organic sulfonic acid amide - Organosulfonic acid amide - Benzenoid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Secondary alcohol - Ether - Carbonitrile - Nitrile - Oxacycle - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.
• External Descriptors: 1-benzopyran

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(Human)

KCNQ1 Tclin Voltage-gated potassium channel, IKs; KCNQ1(Kv7.1)/KCNE1(MinK) (185 Activities)

Discover Target: KCNQ1

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

Associated Targets(non-human)

KCNQ1 Voltage-gated potassium channel subunit Kv7.1 (54 Activities)

Discover Target: KCNQ1

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

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

• Solubility: Solvent:ethanol, Max Conc. mg/mL: 32.44, Max Conc. mM: 100 with gentle warming; Solvent:DMSO, Max Conc. mg/mL: 32.44, Max Conc. mM: 100 with gentle warming
• Refractive Index: n20D 1.59
• Boil Point(°C): ~474.1° C at 760 mmHg (Predicted)
• Melt Point(°C): 195.89° C (Predicted)
• Molecular Weight: 324.400 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 324.114 Da
• Monoisotopic Mass: 324.114 Da
• Topological Polar Surface Area: 99.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 560.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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