4-[2-(4-Aminophenyl)Ethynyl]Aniline - ≥95% , CAS No.6052-15-9

CAS: 6052-15-9 Cat. No.: E304115 Molecular Weight: 208.26

GRADE & PURITY ≥95%

Synonyms

SCHEMBL864945 | 9M-704 | FT-0768581 | MFCD00458961 | DTXSID50363394 | YSZC057 | BDBM50476290 | Diaminotolan | J-513241 | Bis(4-aminophenyl)acetylene | Benzenamine,4,4'-(1,2-ethynediyl)bis- | 4,4'-(1,2-ethynediyl)bis-Benzenamine | D84228 | A904507 | 4,4'-(

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

Synonyms

SCHEMBL864945 | 9M-704 | FT-0768581 | MFCD00458961 | DTXSID50363394 | YSZC057 | BDBM50476290 | Diaminotolan | J-513241 | Bis(4-aminophenyl)acetylene | Benzenamine, 4, 4'-(1, 2-ethynediyl)bis- | 4, 4'-(1, 2-ethynediyl)bis-Benzenamine | D84228 | A904507 | 4, 4'-(

Specifications & Purity

≥95%

Storage

Protected from light, Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488191852
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191852
• Canonical Smiles: C1=CC(=CC=C1C#CC2=CC=C(C=C2)N)N
• IUPAC Name: 4-[2-(4-aminophenyl)ethynyl]aniline
• InChIKey: WAUKJWLKPXRNKT-UHFFFAOYSA-N
• INCHI: 1S/C14H12N2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h3-10H,15-16H2
• Isomeric SMILES: C1=CC(=CC=C1C#CC2=CC=C(C=C2)N)N
• Molecular Weight: 208.26
• Reaxy-Rn: 2806800
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2806800&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Aniline and substituted anilines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aniline and substituted anilines
• Alternative Parents: Primary amines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aniline or substituted anilines - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene 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

Associated Targets(Human)

APP Tclin Amyloid-beta A4 protein (1 Activities)

Discover Target: APP

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: light sensitive
• Flash Point(°C): 256℃
• Boil Point(°C): 429.7℃ at 760 mmHg
• Molecular Weight: 208.260 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 208.1 Da
• Monoisotopic Mass: 208.1 Da
• Topological Polar Surface Area: 52.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 244.000
• 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