primordazine B , CAS No.339337-07-4

CAS: 339337-07-4 Cat. No.: P977679 PubChem CID: 2857199

Storage

Room temperature

Specifications

Storage

Room temperature

Namen und Kennungen

Kanonisches Lächeln

CCN1C2=CC=CC=C2C3=C1N=C(N=N3)SCC(=O)NCC4=CC=CO4

IUPAC Name

2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide

InChIKey

JOMKYSCIYRKSMA-UHFFFAOYSA-N

INCHI

1S/C18H17N5O2S/c1-2-23-14-8-4-3-7-13(14)16-17(23)20-18(22-21-16)26-11-15(24)19-10-12-6-5-9-25-12/h3-9H,2,10-11H2,1H3,(H,19,24)

Isomere SMILES

CCN1C2=CC=CC=C2C3=C1N=C(N=N3)SCC(=O)NCC4=CC=CO4

PubChem CID

2857199

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Indoles and derivatives
      • Subclass N-alkylindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Indoles and derivatives
• Subclass: N-alkylindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: N-alkylindoles
• Alternative Parents: Indoles Alkylarylthioethers 1,2,4-triazines Substituted pyrroles Benzenoids Furans Heteroaromatic compounds Secondary carboxylic acid amides Sulfenyl compounds Oxacyclic compounds Azacyclic compounds Carbonyl compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-alkylindole - Indole - Aryl thioether - Alkylarylthioether - Substituted pyrrole - Triazine - 1,2,4-triazine - Benzenoid - Furan - Pyrrole - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Sulfenyl compound - Azacycle - Thioether - Oxacycle - Carboxylic acid derivative - Carbonyl group - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as n-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 1-position.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 367.400 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 367.11 Da
• Monoisotopic Mass: 367.11 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 496.000
• 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

Häufig gestellte Fragen

How should this product be stored?

Store at room temperature.

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

The CAS Number is 339337-07-4. InChIKey JOMKYSCIYRKSMA-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.