4-(3-bromophenyl)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinoline - ≥97% , CAS No.543737-10-6

CAS: 543737-10-6 Cat. No.: B176743 Molecular Weight: 371.10

GRADE & PURITY ≥97%

Synonyms

Isoquinoline,4-(3-bromophenyl)-6,8-dichloro-1,2,3,4-tetrahydro-2-methyl- | AS-51738 | A870478 | SB40514 | LJCWTVCXFOSCRP-UHFFFAOYSA-N | 4-(3-bromophenyl)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline | AKOS022173164 | VZC82129 | 4-(3-Bromophenyl)-6,8-

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

Isoquinoline, 4-(3-bromophenyl)-6, 8-dichloro-1, 2, 3, 4-tetrahydro-2-methyl- | AS-51738 | A870478 | SB40514 | LJCWTVCXFOSCRP-UHFFFAOYSA-N | 4-(3-bromophenyl)-6, 8-dichloro-2-methyl-3, 4-dihydro-1H-isoquinoline | AKOS022173164 | VZC82129 | 4-(3-Bromophenyl)-6, 8-

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CN1CC(C2=C(C1)C(=CC(=C2)Cl)Cl)C3=CC(=CC=C3)Br
• IUPAC Name: 4-(3-bromophenyl)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline
• InChIKey: LJCWTVCXFOSCRP-UHFFFAOYSA-N
• INCHI: 1S/C16H14BrCl2N/c1-20-8-14(10-3-2-4-11(17)5-10)13-6-12(18)7-16(19)15(13)9-20/h2-7,14H,8-9H2,1H3
• Isomeric SMILES: CN1CC(C2=C(C1)C(=CC(=C2)Cl)Cl)C3=CC(=CC=C3)Br
• Molecular Weight: 371.10
• Reaxy-Rn: 20505520
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20505520&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Tetrahydroisoquinolines
      • Subclass 4-phenyltetrahydroisoquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Tetrahydroisoquinolines
• Subclass: 4-phenyltetrahydroisoquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: 4-phenyltetrahydroisoquinolines
• Alternative Parents: Bromobenzenes Aralkylamines Aryl chlorides Aryl bromides Trialkylamines Azacyclic compounds Organochlorides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-phenyltetrahydroisoquinoline - Bromobenzene - Halobenzene - Aralkylamine - Aryl bromide - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Tertiary amine - Tertiary aliphatic amine - Azacycle - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organochloride - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-phenyltetrahydroisoquinolines. These are compounds containing a phenyl group attached to the C4-atom of a tetrahydroisoquinoline moiety.
• 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: 371.100 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 368.969 Da
• Monoisotopic Mass: 368.969 Da
• Topological Polar Surface Area: 3.200 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 340.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1