1-(Cyclopropylmethoxy)isoquinoline-3-carboxylic acid - ≥95% , CAS No.1097166-34-1

CAS: 1097166-34-1 Cat. No.: C971880 Peso molecular: 243.25 PubChem CID: 43343317

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1CC1COC2=NC(=CC3=CC=CC=C32)C(=O)O
• IUPAC Name: 1-(cyclopropylmethoxy)isoquinoline-3-carboxylic acid
• InChIKey: HZNBOZWCGLPIAE-UHFFFAOYSA-N
• INCHI: 1S/C14H13NO3/c16-14(17)12-7-10-3-1-2-4-11(10)13(15-12)18-8-9-5-6-9/h1-4,7,9H,5-6,8H2,(H,16,17)
• Isómeros SMILES: C1CC1COC2=NC(=CC3=CC=CC=C32)C(=O)O
• PubChem CID: 43343317
• Peso molecular: 243.25

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Isoquinolines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoquinolines and derivatives
• Alternative Parents: Pyridinecarboxylic acids Alkyl aryl ethers Benzenoids Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinoline - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Alkyl aryl ether - Pyridine - Benzenoid - Heteroaromatic compound - Ether - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 243.260 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 243.09 Da
• Monoisotopic Mass: 243.09 Da
• Topological Polar Surface Area: 59.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 316.000
• 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