Halofantrine hydrochloride - ≥98% , CAS No.36167-63-2

CAS: 36167-63-2 Cat. No.: H768910 Molecular Weight: 536.88 EC Number: 252-895-4 PubChem CID: 37392

GRADE & PURITY ≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Halofantrine hydrochloride (SKF-102886) is a blocker that delays rectifier potassium currents by inhibiting human ERG channels, and is a potent antimalarial drug.

Specifications

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCCCN(CCCC)CCC(C1=C2C=CC(=CC2=C3C=C(C=C(C3=C1)Cl)Cl)C(F)(F)F)O.Cl
• IUPAC Name: 3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]propan-1-ol;hydrochloride
• InChIKey: WANGFTDWOFGECH-UHFFFAOYSA-N
• INCHI: 1S/C26H30Cl2F3NO.ClH/c1-3-5-10-32(11-6-4-2)12-9-25(33)23-16-22-21(14-18(27)15-24(22)28)20-13-17(26(29,30)31)7-8-19(20)23;/h7-8,13-16,25,33H,3-6,9-12H2,1-2H3;1H
• Isomeric SMILES: CCCCN(CCCC)CCC(C1=C2C=CC(=CC2=C3C=C(C=C(C3=C1)Cl)Cl)C(F)(F)F)O.Cl
• WGK Germany: 3
• RTECS: SF7790000
• PubChem CID: 37392
• Molecular Weight: 536.88

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenanthrenes and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenanthrenes and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenanthrenes and derivatives
• Alternative Parents: Chloronaphthalenes Aralkylamines Aryl chlorides 1,3-aminoalcohols Trialkylamines Secondary alcohols Organopnictogen compounds Organofluorides Organochlorides Hydrochlorides Hydrocarbon derivatives Aromatic alcohols Alkyl fluorides
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Phenanthrene - Chloronaphthalene - Naphthalene - Aralkylamine - Aryl chloride - Aryl halide - 1,3-aminoalcohol - Secondary alcohol - Tertiary aliphatic amine - Tertiary amine - Hydrocarbon derivative - Aromatic alcohol - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Organic nitrogen compound - Alcohol - Organopnictogen compound - Amine - Alkyl halide - Alkyl fluoride - Hydrochloride - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.
• 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

• Molecular Weight: 536.900 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 10
• Exact Mass: 535.142 Da
• Monoisotopic Mass: 535.142 Da
• Topological Polar Surface Area: 23.500 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 584.000
• 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: 2

XLogP3