Buparvaquone - ≥95% , CAS No.88426-33-9

CAS: 88426-33-9 Cat. No.: B413201 Molecular Weight: 326.43 EC Number: 618-162-1

GRADE & PURITY ≥95%

Synonyms

AKOS030524058 | 1,4-Naphthalenedione, 2-[[4-(1,1-dimethylethyl)cyclohexyl]methyl]-3-hydroxy- | 2-((4-tert-Butylcyclohexyl)methyl)-3-hydroxy-1,4-naphthoquinone | SCHEMBL9598809 | SR-05000022562-1 | Toluene, o-nitro- | CAS-88426-33-9 | NCGC00253624-01 | 1,4

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

Buparvaquone (Butalex) is a second-generation hydroxynaphthoquinone related to parvaquone, with novel features that make it a promising compound for the therapy and prophylaxis of all forms of theileriosis.

In vivo

Buparvaquone has long plasma half-life (at least 7 days) and low toxicity (oral LD50 in rats > 8000 mg/kg)

Specifications

Synonyms

AKOS030524058 | 1, 4-Naphthalenedione, 2-[[4-(1, 1-dimethylethyl)cyclohexyl]methyl]-3-hydroxy- | 2-((4-tert-Butylcyclohexyl)methyl)-3-hydroxy-1, 4-naphthoquinone | SCHEMBL9598809 | SR-05000022562-1 | Toluene, o-nitro- | CAS-88426-33-9 | NCGC00253624-01 | 1, 4

Specifications & Purity

≥95%

Biochemical and Physiological Mechanisms

Buparvaquone is a second-generation hydroxynaphthoquinone antiprotozoal drug related to parvaquone and atovaquone. Buparvaquone is indicated for the therapy and prophylaxis of all forms of Theileriosis and found to have an anti-Leishmanial activity.

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

≥95%

Names and Identifiers

• Pubchem Sid: 504754638
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754638
• Canonical Smiles: CC(C)(C)C1CCC(CC1)CC2=C(C3=CC=CC=C3C(=O)C2=O)O
• IUPAC Name: 3-[(4-tert-butylcyclohexyl)methyl]-4-hydroxynaphthalene-1,2-dione
• InChIKey: NEGDTWQGGLJCTL-UHFFFAOYSA-N
• INCHI: 1S/C21H26O3/c1-21(2,3)14-10-8-13(9-11-14)12-17-18(22)15-6-4-5-7-16(15)19(23)20(17)24/h4-7,13-14,22H,8-12H2,1-3H3
• Isomeric SMILES: CC(C)(C)C1CCC(CC1)CC2=C(C3=CC=CC=C3C(=O)C2=O)O
• Molecular Weight: 326.43
• Reaxy-Rn: 25802325
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=25802325&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Naphthoquinones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Naphthoquinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthoquinones
• Alternative Parents: Naphthols and derivatives Menthane monoterpenoids Bicyclic monoterpenoids Aromatic monoterpenoids Quinones Aryl ketones Vinylogous acids Enols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Naphthoquinone - 1-naphthol - Aromatic monoterpenoid - Bicyclic monoterpenoid - P-menthane monoterpenoid - Monoterpenoid - Aryl ketone - Quinone - Vinylogous acid - Ketone - Cyclic ketone - Enol - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthoquinones. These are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone).
• 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: 326.400 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 326.188 Da
• Monoisotopic Mass: 326.188 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 544.000
• 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