1-Chloro-3-(morpholin-4-yl)isoquinoline - ≥98% , CAS No.1050885-07-8

CAS: 1050885-07-8 Cat. No.: C942887 Peso molecular: 248.7 Número EC: 160-687-9 PubChem CID: 25312905

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1COCCN1C2=CC3=CC=CC=C3C(=N2)Cl
• IUPAC Name: 4-(1-chloroisoquinolin-3-yl)morpholine
• InChIKey: CCEMKUCNUCJWEN-UHFFFAOYSA-N
• INCHI: 1S/C13H13ClN2O/c14-13-11-4-2-1-3-10(11)9-12(15-13)16-5-7-17-8-6-16/h1-4,9H,5-8H2
• Isómeros SMILES: C1COCCN1C2=CC3=CC=CC=C3C(=N2)Cl
• PubChem CID: 25312905
• Peso molecular: 248.7

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: Dialkylarylamines Aminopyridines and derivatives 2-halopyridines Morpholines Imidolactams Benzenoids Aryl chlorides Heteroaromatic compounds Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinoline - Dialkylarylamine - Aminopyridine - 2-halopyridine - Aryl chloride - Aryl halide - Morpholine - Imidolactam - Benzenoid - Pyridine - Oxazinane - Heteroaromatic compound - Dialkyl ether - Ether - Oxacycle - Azacycle - Organic oxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen 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: 248.710 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 248.072 Da
• Monoisotopic Mass: 248.072 Da
• Topological Polar Surface Area: 25.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 258.000
• 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