6-bromo-1,2,3,4-tetrahydroisoquinoline - ≥95% , CAS No.226942-29-6

CAS: 226942-29-6 Cat. No.: B175814 Molecular Weight: 212.09 EC Number: 829-331-6

GRADE & PURITY ≥95%

Synonyms

6-Bromo-1,2,3,4-tetrahydroisoquinoline | 6-BROMO-1,2,3,4-TETRAHYDRO-ISOQUINOLINE | A25880 | BCP07129 | SY009647 | EN300-103627 | PB30910 | AM20050217 | SCHEMBL505055 | 6-BROMO-1,2,3,4-TETRA HYDRO ISO QUINOLINE | Isoquinoline, 6-bromo-1,2,3,4-tetrahydro- |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

6-Bromo-1, 2, 3, 4-tetrahydroisoquinoline | 6-BROMO-1, 2, 3, 4-TETRAHYDRO-ISOQUINOLINE | A25880 | BCP07129 | SY009647 | EN300-103627 | PB30910 | AM20050217 | SCHEMBL505055 | 6-BROMO-1, 2, 3, 4-TETRA HYDRO ISO QUINOLINE | Isoquinoline, 6-bromo-1, 2, 3, 4-tetrahydro- |

Specifications & Purity

≥95%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504767969
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767969
• Canonical Smiles: C1CNCC2=C1C=C(C=C2)Br
• IUPAC Name: 6-bromo-1,2,3,4-tetrahydroisoquinoline
• InChIKey: URDGCPQHZSDBRG-UHFFFAOYSA-N
• INCHI: 1S/C9H10BrN/c10-9-2-1-8-6-11-4-3-7(8)5-9/h1-2,5,11H,3-4,6H2
• Isomeric SMILES: C1CNCC2=C1C=C(C=C2)Br
• Molecular Weight: 212.09
• Reaxy-Rn: 13832520
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13832520&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 Aryl bromides Dialkylamines Azacyclic compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tetrahydroisoquinoline - Aralkylamine - Benzenoid - Aryl halide - Aryl bromide - Azacycle - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organobromide - Organohalogen compound - Amine - 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 212.090 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 211 Da
• Monoisotopic Mass: 211 Da
• Topological Polar Surface Area: 12.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 138.000
• 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: 1