3-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-YL)-propionic acid hydrochloride , CAS No.881686-34-6

CAS: 881686-34-6 Cat. No.: D1022472 Peso molecular: 301.77 Número EC: 884-895-0 PubChem CID: 11681011

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC1=C(C=C2CN(CCC2=C1)CCC(=O)O)OC.Cl
• IUPAC Name: 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid;hydrochloride
• InChIKey: VVWDYCVQPIYAFY-UHFFFAOYSA-N
• INCHI: 1S/C14H19NO4.ClH/c1-18-12-7-10-3-5-15(6-4-14(16)17)9-11(10)8-13(12)19-2;/h7-8H,3-6,9H2,1-2H3,(H,16,17);1H
• Isómeros SMILES: COC1=C(C=C2CN(CCC2=C1)CCC(=O)O)OC.Cl
• PubChem CID: 11681011
• Peso molecular: 301.77

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Tetrahydroisoquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Tetrahydroisoquinolines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetrahydroisoquinolines
• Alternative Parents: Anisoles Aralkylamines Alkyl aryl ethers Trialkylamines Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tetrahydroisoquinoline - Anisole - Phenol ether - Alkyl aryl ether - Aralkylamine - Benzenoid - Amino acid or derivatives - Amino acid - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Azacycle - Organic oxide - Organic oxygen compound - Amine - Organic nitrogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Hydrochloride - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.
• 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: 301.760 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 301.108 Da
• Monoisotopic Mass: 301.108 Da
• Topological Polar Surface Area: 59.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 310.000
• 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: 2

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