2-(1,2,3,4-Tetrahydroisoquinolin-1-yl)-1-naphthol , CAS No.897035-09-5

CAS: 897035-09-5 Cat. No.: T1027522 Molecular Weight: 275.3 PubChem CID: 11651996

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CNC(C2=CC=CC=C21)C3=C(C4=CC=CC=C4C=C3)O
• IUPAC Name: 2-(1,2,3,4-tetrahydroisoquinolin-1-yl)naphthalen-1-ol
• InChIKey: HDAWKBGPOULHDO-UHFFFAOYSA-N
• INCHI: 1S/C19H17NO/c21-19-16-8-4-2-5-13(16)9-10-17(19)18-15-7-3-1-6-14(15)11-12-20-18/h1-10,18,20-21H,11-12H2
• Isomeric SMILES: C1CNC(C2=CC=CC=C21)C3=C(C4=CC=CC=C4C=C3)O
• PubChem CID: 11651996
• Molecular Weight: 275.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Naphthols and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Naphthols and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthols and derivatives
• Alternative Parents: Tetrahydroisoquinolines Aralkylamines 1-hydroxy-4-unsubstituted benzenoids Dialkylamines Azacyclic compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-naphthol - Tetrahydroisoquinoline - 1-hydroxy-4-unsubstituted benzenoid - Phenol - Aralkylamine - Secondary aliphatic amine - Azacycle - Organoheterocyclic compound - Secondary amine - Amine - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position.
• 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: 275.300 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 275.131 Da
• Monoisotopic Mass: 275.131 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 357.000
• 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