Pinokalant - ≥99% , CAS No.149759-26-2

CAS: 149759-26-2 Cat. No.: P1362903 Molecular Weight: 712.8

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: COC1=C(C(=C(C=C1)CCN(CCC2=C(C(=C(C=C2)OC)OC)OC)C(=O)C(C3=CC=CC=C3)C4=NCCC5=CC(=C(C=C54)OC)OC)OC)OC
• IUPAC Name: 2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-2-phenyl-N,N-bis[2-(2,3,4-trimethoxyphenyl)ethyl]acetamide
• InChIKey: PYWYBTRACMRUQV-UHFFFAOYSA-N
• INCHI: 1S/C41H48N2O9/c1-45-31-16-14-27(37(49-5)39(31)51-7)19-22-43(23-20-28-15-17-32(46-2)40(52-8)38(28)50-6)41(44)35(26-12-10-9-11-13-26)36-30-25-34(48-4)33(47-3)24-29(30)18-21-42-36/h9-17,24-25,35H,18-23H2,1-8H3
• Molecular Weight: 712.8

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: Phenylacetamides Dihydroisoquinolines Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Tertiary carboxylic acid amides Ketimines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzylisoquinoline - Dihydroisoquinoline - Phenylacetamide - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Carboxamide group - Ketimine - Carboxylic acid derivative - Azacycle - Ether - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Imine - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - 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: 712.800 g/mol
• XLogP3: 6.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 17
• Exact Mass: 712.336 Da
• Monoisotopic Mass: 712.336 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 52
• Formal Charge: 0
• Complexity: 1060.000
• 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