PK14105 - Moligand™,≥99% , CAS No.107257-28-3

CAS: 107257-28-3 Cat. No.: P695643 Molecular Weight: 381.40

GRADE & PURITY Moligand™, ≥99%

Synonyms

N-butan-2-yl-1-(2-fluoro-5-nitrophenyl)-N-methylisoquinoline-3-carboxamide | 1-(2-Fluoro-5-nitrophenyl)-N-methyl-N-(1-methylpropyl)-3-isoquinolinecarboxamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

PK14105 is identified as a potential PBBS receptor in PET research biological evaluation.

Specifications

Synonyms

N-butan-2-yl-1-(2-fluoro-5-nitrophenyl)-N-methylisoquinoline-3-carboxamide | 1-(2-Fluoro-5-nitrophenyl)-N-methyl-N-(1-methylpropyl)-3-isoquinolinecarboxamide

Specifications & Purity

Moligand™, ≥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.

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CCC(C)N(C)C(=O)C1=CC2=CC=CC=C2C(=N1)C3=C(C=CC(=C3)[N+](=O)[O-])F
• IUPAC Name: N-butan-2-yl-1-(2-fluoro-5-nitrophenyl)-N-methylisoquinoline-3-carboxamide
• InChIKey: GXXKDYZSBGOJQN-UHFFFAOYSA-N
• INCHI: 1S/C21H20FN3O3/c1-4-13(2)24(3)21(26)19-11-14-7-5-6-8-16(14)20(23-19)17-12-15(25(27)28)9-10-18(17)22/h5-13H,4H2,1-3H3
• Isomeric SMILES: CCC(C)N(C)C(=O)C1=CC2=CC=CC=C2C(=N1)C3=C(C=CC(=C3)[N+](=O)[O-])F
• Alternate CAS: 107257-28-3
• MeSH Entry Terms: 1-(2-fluoro-5-nitrophenyl)-N-methyl-N-(1-methylpropyl)-3-isoquinolinecarboxamide;3-Isoquinolinecarboxamide, 1-(2-fluoro-5-nitrophenyl)-N-methyl-N-(1-methylpropyl)-;PK 14105;PK-14105;PK14105
• Molecular Weight: 381.40

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Phenylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Phenylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridines
• Alternative Parents: Isoquinolines and derivatives Pyridinecarboxylic acids and derivatives Nitrobenzenes Nitroaromatic compounds 2-heteroaryl carboxamides Fluorobenzenes Aryl fluorides Tertiary carboxylic acid amides Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-phenylpyridine - Isoquinoline - Pyridine carboxylic acid or derivatives - Nitrobenzene - 2-heteroaryl carboxamide - Nitroaromatic compound - Halobenzene - Fluorobenzene - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Heteroaromatic compound - Tertiary carboxylic acid amide - Organic nitro compound - C-nitro compound - Carboxamide group - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN 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: 381.400 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 381.149 Da
• Monoisotopic Mass: 381.149 Da
• Topological Polar Surface Area: 79.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 570.000
• 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