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

CAS: 1369862-03-2 Cat. No.: A678321 분자식: C₁₅H₁₁N 분자량: 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

동의어

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

사양 및 순도

≥97%

보관 조건

Protected from light,Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥97%

제품 특성

ALogP

3

이름과 식별자

Pubchem Sid

528764106

정식 스마일

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

이성체 SMILES

C1C2=CC=CC=C2C#CC3=CC=CC=C3N1

PubChem CID

90065417

분자량

205.25

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 감도: Light sensitive
• 분자량: 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