(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-YL)-acetic acid hydrochloride , CAS No.1179364-74-9

CAS: 1179364-74-9 Cat. No.: D1304586 Molecular Weight: 287.73 PubChem CID: 45599134

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=C(C=C2CN(CCC2=C1)CC(=O)O)OC.Cl
• IUPAC Name: 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid;hydrochloride
• InChIKey: YPSSUVPJEQZZBS-UHFFFAOYSA-N
• INCHI: 1S/C13H17NO4.ClH/c1-17-11-5-9-3-4-14(8-13(15)16)7-10(9)6-12(11)18-2;/h5-6H,3-4,7-8H2,1-2H3,(H,15,16);1H
• Isomeric SMILES: COC1=C(C=C2CN(CCC2=C1)CC(=O)O)OC.Cl
• PubChem CID: 45599134
• Molecular Weight: 287.73

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Tetrahydroisoquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Tetrahydroisoquinolines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetrahydroisoquinolines
• Alternative Parents: Alpha amino acids 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: Alpha-amino acid - Alpha-amino acid or derivatives - Tetrahydroisoquinoline - Phenol ether - Anisole - Alkyl aryl ether - Aralkylamine - Benzenoid - Tertiary aliphatic amine - Amino acid or derivatives - Tertiary amine - Amino acid - Ether - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrochloride - Hydrocarbon derivative - Amine - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 287.740 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 287.092 Da
• Monoisotopic Mass: 287.092 Da
• Topological Polar Surface Area: 59.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 297.000
• 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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