(R)-1,2,3,4-Tetrahydro-3-isoquinolinecarboxylic acid - ≥98% , CAS No.103733-65-9

CAS: 103733-65-9 Cat. No.: R132096 Molecular Weight: 177.2 EC Number: 620-958-9 PubChem CID: 712398

GRADE & PURITY ≥98%

Synonyms

1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid, (R)- | (3R)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid | AS-43020 | (3R)-1,2,3,4-tetrahydro-3-isoquinolinecarboxlic acid | J-001029 | NCGC00390789-02 | r-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic a

Storage

Room temperature

Shipped In

Normal

Overview

D-phenylalanine analogue that is also sterically constrained.

Specifications

Synonyms

1, 2, 3, 4-Tetrahydroisoquinoline-3-carboxylic acid, (R)- | (3R)-1, 2, 3, 4-tetrahydroisoquinoline-3-carboxylic acid | AS-43020 | (3R)-1, 2, 3, 4-tetrahydro-3-isoquinolinecarboxlic acid | J-001029 | NCGC00390789-02 | r-1, 2, 3, 4-tetrahydro-3-isoquinolinecarboxylic a

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488191211
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191211
• Canonical Smiles: C1C(NCC2=CC=CC=C21)C(=O)O
• IUPAC Name: (3R)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• InChIKey: BWKMGYQJPOAASG-SECBINFHSA-N
• INCHI: 1S/C10H11NO2/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h1-4,9,11H,5-6H2,(H,12,13)/t9-/m1/s1
• Isomeric SMILES: C1[C@@H](NCC2=CC=CC=C21)C(=O)O
• PubChem CID: 712398
• Molecular Weight: 177.2

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 Aralkylamines Benzenoids Amino acids Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid - Alpha-amino acid or derivatives - Tetrahydroisoquinoline - D-alpha-amino acid - Aralkylamine - Benzenoid - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Secondary amine - Azacycle - Organopnictogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - 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: 177.200 g/mol
• XLogP3: -1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 177.079 Da
• Monoisotopic Mass: 177.079 Da
• Topological Polar Surface Area: 49.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 205.000
• 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