2-Benzyl-6-nitro-1，2，3，4-tetrahydroisoquinoline - ≥95% , CAS No.208589-95-1

CAS: 208589-95-1 Cat. No.: B730575 PubChem CID: 22269617

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CN(CC2=C1C=C(C=C2)[N+](=O)[O-])CC3=CC=CC=C3
• IUPAC Name: 2-benzyl-6-nitro-3,4-dihydro-1H-isoquinoline
• InChIKey: ZKVVNEZVGMWFCN-UHFFFAOYSA-N
• INCHI: 1S/C16H16N2O2/c19-18(20)16-7-6-15-12-17(9-8-14(15)10-16)11-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2
• Isomeric SMILES: C1CN(CC2=C1C=C(C=C2)[N+](=O)[O-])CC3=CC=CC=C3
• PubChem CID: 22269617

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoquinolines and derivatives
      • Subclass Benzylisoquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoquinolines and derivatives
• Subclass: Benzylisoquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzylisoquinolines
• Alternative Parents: Tetrahydroisoquinolines Phenylmethylamines Nitroaromatic compounds Benzylamines Aralkylamines Trialkylamines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzylisoquinoline - Tetrahydroisoquinoline - Nitroaromatic compound - Benzylamine - Phenylmethylamine - Aralkylamine - Monocyclic benzene moiety - Benzenoid - C-nitro compound - Tertiary amine - Organic nitro compound - Tertiary aliphatic amine - Organic oxoazanium - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organonitrogen compound - Amine - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached.
• 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: 268.310 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 268.121 Da
• Monoisotopic Mass: 268.121 Da
• Topological Polar Surface Area: 49.100 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 336.000
• 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