XE-991 dihydrochloride - ≥99% , CAS No.122955-13-9

CAS: 122955-13-9 Cat. No.: X275160 Molecular Weight: 449.4 PubChem CID: 45073462

GRADE & PURITY ≥99%

Synonyms

SR-01000597960-1 | XE 991 dihydrochloride | s2967 | XE991Dihydrochloride | 10,10-bis(pyridin-4-ylmethyl)anthracen-9(10H)-one dihydrochloride | 10,10-Bis[(pyridin-4-yl)methyl]anthracen-9(10H)-one--hydrogen chloride (1/2) | XE-991 2HCl | DTXSID60662764 | E7

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

SR-01000597960-1 | XE 991 dihydrochloride | s2967 | XE991Dihydrochloride | 10, 10-bis(pyridin-4-ylmethyl)anthracen-9(10H)-one dihydrochloride | 10, 10-Bis[(pyridin-4-yl)methyl]anthracen-9(10H)-one--hydrogen chloride (1/2) | XE-991 2HCl | DTXSID60662764 | E7

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Potent and selective blocker of KCNQ voltage-gated potassium channels. Blocks M current. (IC 50 values are 0.98 μM (M-current), 0.71 μM (KCNQ 2), 0.75 μM (KCNQX 1), >100 μM (Kv1.2) and >43 μM (Kv4.3). Potent pulmonary vasoconstrictor.

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.

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504770536
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770536
• Canonical Smiles: C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3C2(CC4=CC=NC=C4)CC5=CC=NC=C5.Cl.Cl
• IUPAC Name: 10,10-bis(pyridin-4-ylmethyl)anthracen-9-one;dihydrochloride
• InChIKey: WOGWMARIFDNZON-UHFFFAOYSA-N
• INCHI: 1S/C26H20N2O.2ClH/c29-25-21-5-1-3-7-23(21)26(17-19-9-13-27-14-10-19,18-20-11-15-28-16-12-20)24-8-4-2-6-22(24)25;;/h1-16H,17-18H2;2*1H
• Isomeric SMILES: C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3C2(CC4=CC=NC=C4)CC5=CC=NC=C5.Cl.Cl
• PubChem CID: 45073462
• Molecular Weight: 449.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Anthracenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Anthracenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Anthracenes
• Alternative Parents: Aryl ketones Pyridines and derivatives Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Anthracene - Aryl ketone - Pyridine - Heteroaromatic compound - Ketone - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Hydrochloride - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.
• 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

Chemical and Physical Properties

• Solubility: Soluble in water to 100 mM
• Molecular Weight: 449.400 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 448.111 Da
• Monoisotopic Mass: 448.111 Da
• Topological Polar Surface Area: 42.900 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 515.000
• 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: 3

XLogP3