Isoquinoline-3-carboxamide - ≥98% , CAS No.50458-77-0

CAS: 50458-77-0 Cat. No.: I728147 Molecular Weight: 172.18 PubChem CID: 14925627

GRADE & PURITY ≥98%

Synonyms

3-Isoquinolinecarboxamide

Storage

Room temperature

Specifications

Synonyms

3-Isoquinolinecarboxamide

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C=NC(=CC2=C1)C(=O)N
• IUPAC Name: isoquinoline-3-carboxamide
• InChIKey: KKSZSACCVDIWIE-UHFFFAOYSA-N
• INCHI: 1S/C10H8N2O/c11-10(13)9-5-7-3-1-2-4-8(7)6-12-9/h1-6H,(H2,11,13)
• Isomeric SMILES: C1=CC=C2C=NC(=CC2=C1)C(=O)N
• PubChem CID: 14925627
• Molecular Weight: 172.18

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoquinolines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoquinolines and derivatives
• Alternative Parents: Pyridinecarboxylic acids and derivatives 2-heteroaryl carboxamides Benzenoids Heteroaromatic compounds Primary carboxylic acid amides Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinoline - Pyridine carboxylic acid or derivatives - 2-heteroaryl carboxamide - Benzenoid - Pyridine - Heteroaromatic compound - Carboxamide group - Primary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen 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

Chemical and Physical Properties

• Sensitivity: light & Moisture sensitive
• Molecular Weight: 172.180 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 172.064 Da
• Monoisotopic Mass: 172.064 Da
• Topological Polar Surface Area: 56.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 205.000
• 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