Prifuroline - ≥98% , CAS No.70833-07-7

CAS: 70833-07-7 Cat. No.: P694239 PubChem CID: 68899

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CN(C)C1=NCC(C1)C2=CC3=CC=CC=C3O2
• IUPAC Name: 3-(1-benzofuran-2-yl)-N,N-dimethyl-3,4-dihydro-2H-pyrrol-5-amine
• InChIKey: IYMLHOSZPZHXCR-UHFFFAOYSA-N
• INCHI: 1S/C14H16N2O/c1-16(2)14-8-11(9-15-14)13-7-10-5-3-4-6-12(10)17-13/h3-7,11H,8-9H2,1-2H3
• Isomeric SMILES: CN(C)C1=NCC(C1)C2=CC3=CC=CC=C3O2
• Alternate CAS: 70833-07-7
• PubChem CID: 68899
• MeSH Entry Terms: 4-(2-benzofuranyl)-2-(dimethylamino)-1-pyrroline;prifuroline

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzofurans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofurans
• Alternative Parents: Imidolactams Benzenoids Pyrrolines Heteroaromatic compounds Furans Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Carboximidamides Carboxamidines Azacyclic compounds Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzofuran - Benzenoid - Imidolactam - Furan - Pyrroline - Heteroaromatic compound - Amidine - Carboxylic acid amidine - Carboximidamide - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Oxacycle - Azacycle - Organopnictogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.
• 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: 228.290 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 228.126 Da
• Monoisotopic Mass: 228.126 Da
• Topological Polar Surface Area: 28.700 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 313.000
• 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