Iferanserin - ≥99% , CAS No.58754-46-4

CAS: 58754-46-4 Cat. No.: I1337297 Molecular Weight: 348.5 PubChem CID: 6445539

GRADE & PURITY ≥99%

Storage

Store at 2-8°C,Protected from light,Desiccated

Shipped In

Wet ice

Specifications

Specifications & Purity

≥99%

Storage

Store at 2-8°C, Protected from light, Desiccated

Shipped In

Wet ice

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

Action Type

ANTAGONIST

Purity

≥99%

Product Properties

• ALogP: 4.7

Names and Identifiers

• Canonical Smiles: CN1CCCCC1CCC2=CC=CC=C2NC(=O)C=CC3=CC=CC=C3
• IUPAC Name: (E)-N-[2-[2-[(2S)-1-methylpiperidin-2-yl]ethyl]phenyl]-3-phenylprop-2-enamide
• InChIKey: UXIPFQUBOVWAQW-UEBLJOKOSA-N
• INCHI: 1S/C23H28N2O/c1-25-18-8-7-12-21(25)16-15-20-11-5-6-13-22(20)24-23(26)17-14-19-9-3-2-4-10-19/h2-6,9-11,13-14,17,21H,7-8,12,15-16,18H2,1H3,(H,24,26)/b17-14+/t21-/m0/s1
• Isomeric SMILES: CN1CCCC[C@H]1CCC2=CC=CC=C2NC(=O)/C=C/C3=CC=CC=C3
• Alternate CAS: 58754-46-4,951155-17-2
• PubChem CID: 6445539
• MeSH Entry Terms: iferanserin
• Molecular Weight: 348.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Cinnamic acids and derivatives
      • Subclass Cinnamic acid amides

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Cinnamic acids and derivatives
• Subclass: Cinnamic acid amides
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acid amides
• Alternative Parents: Anilides Alkaloids and derivatives Styrenes N-arylamides Aralkylamines Piperidines Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Cinnamic acid amide - Alkaloid or derivatives - Anilide - Styrene - N-arylamide - Aralkylamine - Monocyclic benzene moiety - Piperidine - Benzenoid - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cinnamic acid amides. These are amides of cinnamic acids. Cinnamic acid is an aromatic compound containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid.
• 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: 348.500 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 348.22 Da
• Monoisotopic Mass: 348.22 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 455.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1