(S)-1-Phenyl-1,2,3,4-tetrahydroisoquinoline - ≥98% , CAS No.118864-75-8

CAS: 118864-75-8 Cat. No.: S161031 Peso molecular: 209.29 Número EC: 601-570-9 PubChem CID: 1382087

GRADE & PURITY ≥98%

Synonyms

PRTRSEDVLBBFJZ-HNNXBMFYSA-N | N5NZ4W5RGQ | Q-101005 | (S)-1,2,3,4-TETRAHYDRO-1-PHENYLISOQUINOLINE | 1(S)-phenyl-1,2,3,4-tetrahydroisoquinoline | AMY37044 | PD119415 | UNII-N5NZ4W5RGQ | P2216 | (1S)-1,2,3,4-tetrahydro-1-phenylisoquinoline | AKOS016023743 |

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

PRTRSEDVLBBFJZ-HNNXBMFYSA-N | N5NZ4W5RGQ | Q-101005 | (S)-1, 2, 3, 4-TETRAHYDRO-1-PHENYLISOQUINOLINE | 1(S)-phenyl-1, 2, 3, 4-tetrahydroisoquinoline | AMY37044 | PD119415 | UNII-N5NZ4W5RGQ | P2216 | (1S)-1, 2, 3, 4-tetrahydro-1-phenylisoquinoline | AKOS016023743 |

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504760475
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760475
• Sonrisas canónicas: C1CNC(C2=CC=CC=C21)C3=CC=CC=C3
• IUPAC Name: (1S)-1-phenyl-1,2,3,4-tetrahydroisoquinoline
• InChIKey: PRTRSEDVLBBFJZ-HNNXBMFYSA-N
• INCHI: 1S/C15H15N/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15/h1-9,15-16H,10-11H2/t15-/m0/s1
• Isómeros SMILES: C1CN[C@H](C2=CC=CC=C21)C3=CC=CC=C3
• PubChem CID: 1382087
• Peso molecular: 209.29
• Reaxy-Rn: 4182092

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Tetrahydroisoquinolines
      • Subclass 1-phenyltetrahydroisoquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Tetrahydroisoquinolines
• Subclass: 1-phenyltetrahydroisoquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-phenyltetrahydroisoquinolines
• Alternative Parents: Aralkylamines Benzene and substituted derivatives Dialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-phenyltetrahydroisoquinoline - Aralkylamine - Benzenoid - Monocyclic benzene moiety - Azacycle - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 1-phenyltetrahydroisoquinolines. These are compounds containing a phenyl group attached to the C1-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

Propiedades químicas y físicas

• Solubilidad: Soluble in Methanol
• Rotación específica [α]: 12° (C=0.46,CHCl3)
• Punto de fusión (°C): 89 °C
• Peso molecular: 209.290 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 209.12 Da
• Monoisotopic Mass: 209.12 Da
• Topological Polar Surface Area: 12.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 219.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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