Fendosal - Moligand™,≥98% , CAS No.53597-27-6

CAS: 53597-27-6 Cat. No.: F1369455 Molecular Weight: 381.44 PubChem CID: 40821

GRADE & PURITY Moligand™, ≥98%

Synonyms

HP 129 | P 71-0129 | P71-0129 | P-71-0129 | HP-129 | HP129 | 5-(4,5-Dihydro-2-phenyl-3H-benz[e]indol-3-yl)salicylic acid

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Fendosal (HP 129) is an orally active, potent non-steroidal anti-inflammatory agent. Fendosal (HP 129) is also an inhibitor of Plasminogen activator inhibitor-1 (PAI-1)

Specifications

Synonyms

HP 129 | P 71-0129 | P71-0129 | P-71-0129 | HP-129 | HP129 | 5-(4, 5-Dihydro-2-phenyl-3H-benz[e]indol-3-yl)salicylic acid

Specifications & Purity

Moligand™, ≥98%

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™

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CC2=C(C=C(N2C3=CC(=C(C=C3)O)C(=O)O)C4=CC=CC=C4)C5=CC=CC=C51
• IUPAC Name: 2-hydroxy-5-(2-phenyl-4,5-dihydrobenzo[e]indol-3-yl)benzoic acid
• InChIKey: HAWWPSYXSLJRBO-UHFFFAOYSA-N
• INCHI: 1S/C25H19NO3/c27-24-13-11-18(14-21(24)25(28)29)26-22-12-10-16-6-4-5-9-19(16)20(22)15-23(26)17-7-2-1-3-8-17/h1-9,11,13-15,27H,10,12H2,(H,28,29)
• Isomeric SMILES: C1CC2=C(C=C(N2C3=CC(=C(C=C3)O)C(=O)O)C4=CC=CC=C4)C5=CC=CC=C51
• PubChem CID: 40821
• Molecular Weight: 381.44

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrroles
      • Subclass Substituted pyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrroles
• Alternative Parents: Salicylic acids Naphthalenes Benzoic acids Indoles and derivatives Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Heteroaromatic compounds Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-phenylpyrrole - 1-phenylpyrrole - Hydroxybenzoic acid - Naphthalene - Salicylic acid or derivatives - Salicylic acid - Benzoic acid - Benzoic acid or derivatives - Indole or derivatives - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Vinylogous acid - Azacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole 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

• Sensitivity: Moisture sensitive
• Molecular Weight: 381.400 g/mol
• XLogP3: 5.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 381.136 Da
• Monoisotopic Mass: 381.136 Da
• Topological Polar Surface Area: 62.500 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 589.000
• 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