DBCO intermidate 3 - ≥97% , CAS No.1369862-03-2

CAS: 1369862-03-2 Cat. No.: A678321 Molecular Weight: 205.25 PubChem CID: 90065417

GRADE & PURITY ≥97%

Synonyms

11,12-Didehydro-5,6-dihydrodibenz[b,f]azocine | DBCO intermidate 3 | 2-azatricyclo[10.4.0.0⁴⁹]hexadeca-1(12),4(9),5,7,13,15-hexaen-10-yne

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

11, 12-Didehydro-5, 6-dihydrodibenz[b, f]azocine | DBCO intermidate 3 | 2-azatricyclo[10.4.0.0⁴⁹]hexadeca-1(12), 4(9), 5, 7, 13, 15-hexaen-10-yne

Specifications & Purity

≥97%

Storage

Protected from light, Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Product Properties

• ALogP: 3

Names and Identifiers

• Canonical Smiles: C1C2=CC=CC=C2C#CC3=CC=CC=C3N1
• InChIKey: ZTSQAEKXARSKNC-UHFFFAOYSA-N
• INCHI: 1S/C15H11N/c1-2-7-14-11-16-15-8-4-3-6-13(15)10-9-12(14)5-1/h1-8,16H,11H2
• Isomeric SMILES: C1C2=CC=CC=C2C#CC3=CC=CC=C3N1
• PubChem CID: 90065417
• Molecular Weight: 205.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Secondary amines
          • Level6 Secondary alkylarylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Secondary amines
• Direct Parent: Secondary alkylarylamines
• Alternative Parents: Aralkylamines Benzenoids Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aralkylamine - Secondary aliphatic/aromatic amine - Benzenoid - Azacycle - Organoheterocyclic compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as secondary alkylarylamines. These are secondary alkylarylamines with the general formula HN(R)R' (R = alkyl, R' = aryl).
• 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

• Sensitivity: Light sensitive
• Molecular Weight: 205.250 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 205.089 Da
• Monoisotopic Mass: 205.089 Da
• Topological Polar Surface Area: 12.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 308.000
• 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