(S)-(-)-1-(2-Diphenylphosphino-1-naphthyl)isoquinoline - ≥95%(qNMR) , CAS No.149341-33-3

CAS: 149341-33-3 Cat. No.: I167415 Molecular Weight: 439.49 EC Number: 808-767-0

GRADE & PURITY ≥95%(qNMR)

Synonyms

149341-33-3|149245-03-4|149341-34-4|QUINAP|(R)-(+)-1-(2-DIPHENYLPHOSPHINO-1-NAPHTHYL)ISOQUINOLINE|(S)-QUINAP|(1-isoquinolin-1-ylnaphthalen-2-yl)-diphenylphosphane|Isoquinoline, 1-[2-(diphenylphosphino)-1-naphthalenyl]-|(S)-1-(2-(Diphenylphosphino)naphthal

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

149341-33-3 | 149245-03-4 | 149341-34-4 | QUINAP | (R)-(+)-1-(2-DIPHENYLPHOSPHINO-1-NAPHTHYL)ISOQUINOLINE | (S)-QUINAP | (1-isoquinolin-1-ylnaphthalen-2-yl)-diphenylphosphane | Isoquinoline, 1-[2-(diphenylphosphino)-1-naphthalenyl]- | (S)-1-(2-(Diphenylphosphino)naphthal

Specifications & Purity

≥95%(qNMR)

Storage

Room temperature

Shipped In

Normal

Purity

≥95%(qNMR)

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=C(C4=CC=CC=C4C=C3)C5=NC=CC6=CC=CC=C65
• IUPAC Name: (1-isoquinolin-1-ylnaphthalen-2-yl)-diphenylphosphane
• InChIKey: YMJAIEYASUCCMJ-UHFFFAOYSA-N
• INCHI: 1S/C31H22NP/c1-3-13-25(14-4-1)33(26-15-5-2-6-16-26)29-20-19-23-11-7-9-17-27(23)30(29)31-28-18-10-8-12-24(28)21-22-32-31/h1-22H
• Isomeric SMILES: C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=C(C4=CC=CC=C4C=C3)C5=NC=CC6=CC=CC=C65
• Molecular Weight: 439.49
• Reaxy-Rn: 6375369
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6375369&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoquinolines and derivatives
• Subclass: Naphthylisoquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthylisoquinolines
• Alternative Parents: Naphthalenes Phenylphosphines and derivatives Pyridines and derivatives Heteroaromatic compounds Organic phosphines and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthylisoquinoline - Triphenylphosphine - Naphthalene - Phenylphosphine - Monocyclic benzene moiety - Benzenoid - Pyridine - Heteroaromatic compound - Phosphine - Azacycle - Organophosphorus compound - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthylisoquinolines. These are polycyclic aromatic compounds containing a naphthalene moiety linked to an isoquinoline through a CC or CN single bond.
• 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: 439.500 g/mol
• XLogP3: 7.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 439.149 Da
• Monoisotopic Mass: 439.149 Da
• Topological Polar Surface Area: 12.900 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 590.000
• 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