S3QEL 2 - ≥98%(HPLC) , CAS No.890888-12-7

CAS: 890888-12-7 Cat. No.: S288139 Molecular Weight: 323.44 PubChem CID: 17017624

GRADE & PURITY ≥98%(HPLC)

Synonyms

1-(3,4-Dimethylphenyl)-N,N-dipropyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

1-(3, 4-Dimethylphenyl)-N, N-dipropyl-1H-pyrazolo[3, 4-d]pyrimidin-4-amine

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

Suppresses superoxide production by complex III in the mitochondria without affecting normal electron flux or cellular oxidative phosphorylation (IC50= 1.7μM). Suppresses HIF-1αaccumulation and enhances survival and function of primary pancreatic isletsin

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

• Canonical Smiles: CCCN(CCC)C1=NC=NC2=C1C=NN2C3=CC(=C(C=C3)C)C
• IUPAC Name: 1-(3,4-dimethylphenyl)-N,N-dipropylpyrazolo[3,4-d]pyrimidin-4-amine
• InChIKey: MGIAJZSCNPODRR-UHFFFAOYSA-N
• INCHI: 1S/C19H25N5/c1-5-9-23(10-6-2)18-17-12-22-24(19(17)21-13-20-18)16-8-7-14(3)15(4)11-16/h7-8,11-13H,5-6,9-10H2,1-4H3
• Isomeric SMILES: CCCN(CCC)C1=NC=NC2=C1C=NN2C3=CC(=C(C=C3)C)C
• PubChem CID: 17017624
• Molecular Weight: 323.44

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Pyrazolo[3,4-d]pyrimidines o-Xylenes Dialkylarylamines Aminopyrimidines and derivatives Imidolactams Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpyrazole - Pyrazolo[3,4-d]pyrimidine - Pyrazolopyrimidine - O-xylene - Xylene - Dialkylarylamine - Aminopyrimidine - Imidolactam - Benzenoid - Pyrimidine - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
• 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: Solvent:DMSO, Max Conc. mg/mL: 6.47, Max Conc. mM: 20 with gentle warming; Solvent:ethanol, Max Conc. mg/mL: 6.47, Max Conc. mM: 20 with gentle warming
• Molecular Weight: 323.400 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 323.211 Da
• Monoisotopic Mass: 323.211 Da
• Topological Polar Surface Area: 46.800 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 384.000
• 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