5-Ethynylisoquinoline - ≥95% , CAS No.1203579-37-6

CAS: 1203579-37-6 Cat. No.: E190047 Formule: C₁₁H₇N Poids moléculaire: 153.18 Numéro CE: 881-045-0

GRADE & PURITY ≥95%

Synonyms

5-Ethynylisoquinoline|1203579-37-6|(Isoquinolin-5-yl)acetylene|SCHEMBL21917157|DTXSID80680920|MFCD07644619|AKOS010651450|DS-1778|FS-3459|EN300-304922|Z1069205598

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

5-Ethynylisoquinoline | 1203579-37-6 | (Isoquinolin-5-yl)acetylene | SCHEMBL21917157 | DTXSID80680920 | MFCD07644619 | AKOS010651450 | DS-1778 | FS-3459 | EN300-304922 | Z1069205598

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥95%

Noms et identifiants

Sourires canoniques

C#CC1=CC=CC2=C1C=CN=C2

IUPAC Name

5-ethynylisoquinoline

InChIKey

YBMNMHGMBRLEPL-UHFFFAOYSA-N

INCHI

1S/C11H7N/c1-2-9-4-3-5-10-8-12-7-6-11(9)10/h1,3-8H

Isomères SMILES

C#CC1=CC=CC2=C1C=CN=C2

Poids moléculaire

153.18

Reaxy-Rn

29203594

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29203594&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Isoquinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Isoquinolines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoquinolines and derivatives
• Alternative Parents: Pyridines and derivatives Benzenoids Heteroaromatic compounds Azacyclic compounds Acetylides Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinoline - Benzenoid - Pyridine - Heteroaromatic compound - Acetylide - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 153.180 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 153.058 Da
• Monoisotopic Mass: 153.058 Da
• Topological Polar Surface Area: 12.900 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 200.000
• 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