(R)-6-Methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid - ≥95% , CAS No.1390715-99-7

CAS: 1390715-99-7 Cat. No.: R935934 Molecular Weight: 207.23 PubChem CID: 25418702

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC2=C(C=C1)C(NCC2)C(=O)O
• IUPAC Name: (1R)-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
• InChIKey: QIRHLLVXHCWXEL-SNVBAGLBSA-N
• INCHI: 1S/C11H13NO3/c1-15-8-2-3-9-7(6-8)4-5-12-10(9)11(13)14/h2-3,6,10,12H,4-5H2,1H3,(H,13,14)/t10-/m1/s1
• Isomeric SMILES: COC1=CC2=C(C=C1)[C@@H](NCC2)C(=O)O
• PubChem CID: 25418702
• Molecular Weight: 207.23

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: D-alpha-amino acids Anisoles Aralkylamines Alkyl aryl ethers Quaternary ammonium salts Carboxylic acid salts Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Azacyclic compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid - Alpha-amino acid or derivatives - D-alpha-amino acid - Tetrahydroisoquinoline - Anisole - Phenol ether - Alkyl aryl ether - Aralkylamine - Benzenoid - Quaternary ammonium salt - Carboxylic acid salt - Carboxylic acid derivative - Azacycle - Carboxylic acid - Secondary aliphatic amine - Ether - Monocarboxylic acid or derivatives - Amine - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic salt - Organic zwitterion - 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: 207.230 g/mol
• XLogP3: -1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 207.09 Da
• Monoisotopic Mass: 207.09 Da
• Topological Polar Surface Area: 58.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 244.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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