ZK 93423 hydrochloride - ≥98%(HPLC) , CAS No.1216574-52-5

CAS: 1216574-52-5 Cat. No.: Z288295 Molecular Weight: 426.9 PubChem CID: 56972166

GRADE & PURITY ≥98%(HPLC)

Synonyms

4-(Methoxymethyl)-6-(phenylmethoxy)-9H-pyrido[3,4-b]indole-3-carboxylicacidethylesterhydrochloride | 1216574-52-5 | ethyl 6-(benzyloxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate hydrochloride | Ethyl 6-(benzyloxy)-4-(methoxymethyl)-9H-pyrido(

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

4-(Methoxymethyl)-6-(phenylmethoxy)-9H-pyrido[3, 4-b]indole-3-carboxylicacidethylesterhydrochloride | 1216574-52-5 | ethyl 6-(benzyloxy)-4-(methoxymethyl)-9H-pyrido[3, 4-b]indole-3-carboxylate hydrochloride | Ethyl 6-(benzyloxy)-4-(methoxymethyl)-9H-pyrido(

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=NC=C2C(=C1COC)C3=C(N2)C=CC(=C3)OCC4=CC=CC=C4.Cl
• IUPAC Name: ethyl 4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride
• InChIKey: KHMDBPAODAAMBQ-UHFFFAOYSA-N
• INCHI: 1S/C23H22N2O4.ClH/c1-3-28-23(26)22-18(14-27-2)21-17-11-16(29-13-15-7-5-4-6-8-15)9-10-19(17)25-20(21)12-24-22;/h4-12,25H,3,13-14H2,1-2H3;1H
• Isomeric SMILES: CCOC(=O)C1=NC=C2C(=C1COC)C3=C(N2)C=CC(=C3)OCC4=CC=CC=C4.Cl
• PubChem CID: 56972166
• Molecular Weight: 426.9

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 Alkyl aryl ethers Benzene and substituted derivatives Pyrroles Heteroaromatic compounds Carboxylic acid esters Dialkyl ethers Azacyclic compounds Organonitrogen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Beta-carboline - Indole - Pyridine carboxylic acid or derivatives - Pyridine carboxylic acid - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Pyridine - Heteroaromatic compound - Pyrrole - Carboxylic acid ester - Carboxylic acid derivative - Dialkyl ether - Ether - Azacycle - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organonitrogen compound - Organooxygen 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:DMSO, Max Conc. mg/mL: 11.71, Max Conc. mM: 30; Solvent:ethanol, Max Conc. mg/mL: 1.95, Max Conc. mM: 5
• Molecular Weight: 426.900 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 426.135 Da
• Monoisotopic Mass: 426.135 Da
• Topological Polar Surface Area: 73.400 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 539.000
• 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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