ZK 93426 hydrochloride - ≥99%(HPLC) , CAS No.1216792-30-1

CAS: 1216792-30-1 Cat. No.: Z287475 Molecular Weight: 348.82 PubChem CID: 56972167

GRADE & PURITY ≥99%(HPLC)

Synonyms

1216792-30-1 | ZK 93426 HYDROCHLORIDE | Ethyl 5-isopropoxy-4-methyl-9H-beta-carboline-3-carboxylate hydrochloride | DTXSID401028093 | ethyl 4-methyl-5-propan-2-yloxy-9H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride | ZK 93426 (hydrochloride) | Ethyl 4-m

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

1216792-30-1 | ZK 93426 HYDROCHLORIDE | Ethyl 5-isopropoxy-4-methyl-9H-beta-carboline-3-carboxylate hydrochloride | DTXSID401028093 | ethyl 4-methyl-5-propan-2-yloxy-9H-pyrido[3, 4-b]indole-3-carboxylate;hydrochloride | ZK 93426 (hydrochloride) | Ethyl 4-m

Specifications & Purity

≥99%(HPLC)

Biochemical and Physiological Mechanisms

Potent, selective and competitive benzodiazepine receptor antagonist (IC50values are 0.4 and 0.7 nM for inhibition of [3H]-flunitrazepam binding to rat cerebellum and hippocampus respectively). Similarin vivoprofile toflumazenil(Ro 15-1788, Cat No. 1328);

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥99%(HPLC)

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=NC=C2C(=C1C)C3=C(N2)C=CC=C3OC(C)C.Cl
• IUPAC Name: ethyl 4-methyl-5-propan-2-yloxy-9H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride
• InChIKey: RNQJDOYVHCISJU-UHFFFAOYSA-N
• INCHI: 1S/C18H20N2O3.ClH/c1-5-22-18(21)17-11(4)15-13(9-19-17)20-12-7-6-8-14(16(12)15)23-10(2)3;/h6-10,20H,5H2,1-4H3;1H
• Isomeric SMILES: CCOC(=O)C1=NC=C2C(=C1C)C3=C(N2)C=CC=C3OC(C)C.Cl
• PubChem CID: 56972167
• Molecular Weight: 348.82

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Pyridoindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Pyridoindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Beta carbolines
• Alternative Parents: Pyridinecarboxylic acids Indoles Phenol ethers Methylpyridines Alkyl aryl ethers Pyrroles Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Organonitrogen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Beta-carboline - Indole - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Phenol ether - Alkyl aryl ether - Methylpyridine - Benzenoid - Pyridine - Heteroaromatic compound - Pyrrole - Carboxylic acid ester - Carboxylic acid derivative - Ether - Azacycle - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organooxygen compound - Organic oxygen compound - Hydrochloride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as beta carbolines. These are compounds containing a 9H-pyrido[3,4-b]indole moiety.
• 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:water, Max Conc. mg/mL: 34.88, Max Conc. mM: 100; Solvent:DMSO, Max Conc. mg/mL: 17.44, Max Conc. mM: 50
• Molecular Weight: 348.800 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 348.124 Da
• Monoisotopic Mass: 348.124 Da
• Topological Polar Surface Area: 64.200 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 428.000
• 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: 2

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