Pca 4230 - ≥98% , CAS No.113658-85-8

CAS: 113658-85-8 Cat. No.: P1314930 分子式: C₂₁H₂₄N₂O₇S 分子量: 448.5

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

仕様と純度

≥98%

保管条件

Room temperature

入荷

Normal

純度

≥98%

名前と識別子

• カノニカル・スマイル: CCOC(=O)C1=C(NC(=C(C1C)C(=O)OCCN2C(=O)C3=CC=CC=C3S2(=O)=O)C)C
• IUPAC Name: 3-O-ethyl 5-O-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl] 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• InChIKey: MCNAAGLIGWJLQX-UHFFFAOYSA-N
• INCHI: 1S/C21H24N2O7S/c1-5-29-20(25)17-12(2)18(14(4)22-13(17)3)21(26)30-11-10-23-19(24)15-8-6-7-9-16(15)31(23,27)28/h6-9,12,22H,5,10-11H2,1-4H3
• 分子量: 448.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: Dihydropyridinecarboxylic acids and derivatives Dicarboxylic acids and derivatives Benzenoids Vinylogous amides Organosulfonic acids and derivatives Enoate esters Amino acids and derivatives Enamines Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydropyridinecarboxylic acid derivative - 1,2-benzothiazole - Dihydropyridine - Benzenoid - Hydropyridine - Dicarboxylic acid or derivatives - Vinylogous amide - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxylic acid ester - Amino acid or derivatives - Azacycle - Secondary amine - Enamine - Secondary aliphatic amine - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
• 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

• 分子量: 448.500 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 448.13 Da
• Monoisotopic Mass: 448.13 Da
• Topological Polar Surface Area: 127.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 945.000
• 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: 1

よくある質問

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 113658-85-8, the molecular formula is C21H24N2O7S, and the molecular weight is 448.5 g/mol. InChIKey MCNAAGLIGWJLQX-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.