methyl 1,2,3,4-tetrahydroisoquinoline-5-carboxylate hydrochloride - ≥97% , CAS No.1035700-06-1

CAS: 1035700-06-1 Cat. No.: M171773 Molecular Weight: 227.69 EC Number: 830-847-9

GRADE & PURITY ≥97%

Synonyms

1,2,3,4-TETRAHYDRO-ISOQUINOLINE-5-CARBOXYLIC ACID METHYL ESTER HCL | 1,2,3,4-Tetrahydroisoquinoline-5-carboxylic acid methyl ester HCl | 1035700-06-1 | DTXSID60659699 | methyl 1,2,3,4-tetrahydroisoquinoline-5-carboxylate;hydrochloride | AKOS022182662 | SB

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

1, 2, 3, 4-TETRAHYDRO-ISOQUINOLINE-5-CARBOXYLIC ACID METHYL ESTER HCL | 1, 2, 3, 4-Tetrahydroisoquinoline-5-carboxylic acid methyl ester HCl | 1035700-06-1 | DTXSID60659699 | methyl 1, 2, 3, 4-tetrahydroisoquinoline-5-carboxylate;hydrochloride | AKOS022182662 | SB

Specifications & Purity

≥97%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504770395
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770395
• Canonical Smiles: COC(=O)C1=CC=CC2=C1CCNC2.Cl
• IUPAC Name: methyl 1,2,3,4-tetrahydroisoquinoline-5-carboxylate;hydrochloride
• InChIKey: DTFQONPAXHKIBB-UHFFFAOYSA-N
• INCHI: 1S/C11H13NO2.ClH/c1-14-11(13)10-4-2-3-8-7-12-6-5-9(8)10;/h2-4,12H,5-7H2,1H3;1H
• Isomeric SMILES: COC(=O)C1=CC=CC2=C1CCNC2.Cl
• Alternate CAS: 939758-79-9
• Molecular Weight: 227.69
• Reaxy-Rn: 18391660
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18391660&ln=

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: Aralkylamines Benzenoids Methyl esters Amino acids and derivatives Dialkylamines Azacyclic compounds Organooxygen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tetrahydroisoquinoline - Aralkylamine - Benzenoid - Methyl ester - Amino acid or derivatives - Carboxylic acid ester - Secondary amine - Secondary aliphatic amine - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Amine - Hydrochloride - 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

• Sensitivity: Moisture sensitive
• Molecular Weight: 227.690 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 227.071 Da
• Monoisotopic Mass: 227.071 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 217.000
• 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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