Caldaret - Moligand™, ≥97% , CAS No.133804-44-1

CAS: 133804-44-1 Cat. No.: C709855 Molecular Weight: 256.32

GRADE & PURITY Moligand™, ≥97%

Synonyms

MCC-135

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Caldaret is an intracellular Ca2+ handling modulator that acts through reverse mode Na+/Ca2+ exchanger inhibition

Specifications

Synonyms

MCC-135

Specifications & Purity

Moligand™, ≥97%

Storage

Protected from light, Store at -20°C

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1)N2CCNCC2)S(=O)(=O)O
• IUPAC Name: 5-methyl-2-piperazin-1-ylbenzenesulfonic acid
• InChIKey: DCDFLGVJWQIRGH-UHFFFAOYSA-N
• INCHI: 1S/C11H16N2O3S/c1-9-2-3-10(11(8-9)17(14,15)16)13-6-4-12-5-7-13/h2-3,8,12H,4-7H2,1H3,(H,14,15,16)
• Isomeric SMILES: CC1=CC(=C(C=C1)N2CCNCC2)S(=O)(=O)O
• Alternate CAS: 133804-44-1;1002096-67-4
• MeSH Entry Terms: caldaret
• Molecular Weight: 256.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Benzenesulfonic acids and derivatives Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Dialkylarylamines Aniline and substituted anilines Aminotoluenes Sulfonyls Organosulfonic acids Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Benzenesulfonate - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Benzenesulfonyl group - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Aminotoluene - Toluene - Benzenoid - Monocyclic benzene moiety - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Tertiary amine - Azacycle - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organosulfur compound - Organonitrogen compound - Amine - Organic oxide - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine 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

• Sensitivity: light sensitive
• Molecular Weight: 256.320 g/mol
• XLogP3: -1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 256.088 Da
• Monoisotopic Mass: 256.088 Da
• Topological Polar Surface Area: 78.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 346.000
• 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