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

CAS: 133804-44-1 Cat. No.: C709855 分子式: C₁₁H₁₆N₂O₃S 分子量: 256.32

GRADE & PURITY Moligand™, ≥97%

Synonyms

MCC-135

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

概要

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

Specifications

同義語

MCC-135

仕様と純度

Moligand™, ≥97%

保管条件

Protected from light,Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

Moligand™

アクションタイプ

INHIBITOR

純度

≥97%

名前と識別子

• パブケム・シド: 528763858
• カノニカル・スマイル: 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)
• 異性体SMILES: CC1=CC(=C(C=C1)N2CCNCC2)S(=O)(=O)O
• 代替CAS番号: 133804-44-1;1002096-67-4
• MeSH用語: caldaret
• 分子量: 256.32

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 感度: light sensitive
• 分子量: 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