Calcium channel-modulator-1 - ≥98% , CAS No.136941-70-3

CAS: 136941-70-3 Cat. No.: C1240327 Peso molecular: 579.4

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Tipo de acción

MODULATOR

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C(C(=C(N1)C)C(=O)OCCCN2C(=O)C3=CC=CC=C3S2(=O)=O)C4=C(C(=CC=C4)Cl)Cl)C(=O)OC
• IUPAC Name: 3-O-methyl 5-O-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propyl] 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• InChIKey: LNYDIZPHIUSZBB-UHFFFAOYSA-N
• INCHI: 1S/C26H24Cl2N2O7S/c1-14-20(25(32)36-3)22(17-9-6-10-18(27)23(17)28)21(15(2)29-14)26(33)37-13-7-12-30-24(31)16-8-4-5-11-19(16)38(30,34)35/h4-6,8-11,22,29H,7,12-13H2,1-3H3
• Peso molecular: 579.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: Dihydropyridinecarboxylic acids and derivatives Dichlorobenzenes Dicarboxylic acids and derivatives Aryl chlorides Vinylogous amides Organosulfonic acids and derivatives Methyl esters Enoate esters Enamines Dialkylamines Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,2-benzothiazole - Dihydropyridinecarboxylic acid derivative - 1,2-dichlorobenzene - Chlorobenzene - Dihydropyridine - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - Hydropyridine - Vinylogous amide - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Methyl ester - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxylic acid ester - Enamine - Secondary aliphatic amine - Azacycle - Carboxylic acid derivative - Organic oxygen compound - Organic nitrogen compound - Amine - Carbonyl group - Organic oxide - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 579.400 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 9
• Exact Mass: 578.068 Da
• Monoisotopic Mass: 578.068 Da
• Topological Polar Surface Area: 127.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 1150.000
• 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