Methyl 2-(4-Benzylpiperazino)-5-fluorobenzoate - ≥95% , CAS No.1256633-30-3

CAS: 1256633-30-3 Cat. No.: M735089 Molecular Weight: 328.38 PubChem CID: 74890589

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=C(C=CC(=C1)F)N2CCN(CC2)CC3=CC=CC=C3
• IUPAC Name: methyl 2-(4-benzylpiperazin-1-yl)-5-fluorobenzoate
• InChIKey: AGPAGDTZNRMSLV-UHFFFAOYSA-N
• INCHI: 1S/C19H21FN2O2/c1-24-19(23)17-13-16(20)7-8-18(17)22-11-9-21(10-12-22)14-15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3
• Isomeric SMILES: COC(=O)C1=C(C=CC(=C1)F)N2CCN(CC2)CC3=CC=CC=C3
• PubChem CID: 74890589
• Molecular Weight: 328.38

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines 3-halobenzoic acids and derivatives Aminobenzoic acids and derivatives Benzoic acid esters Phenylmethylamines Aniline and substituted anilines Benzoyl derivatives Benzylamines Dialkylarylamines Aralkylamines N-alkylpiperazines Fluorobenzenes Aryl fluorides Methyl esters Vinylogous amides Trialkylamines Amino acids and derivatives Azacyclic compounds Organic oxides Organofluorides Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Aminobenzoic acid or derivatives - Benzoate ester - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoic acid or derivatives - Benzoyl - Benzylamine - Phenylmethylamine - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Aralkylamine - N-alkylpiperazine - Fluorobenzene - Halobenzene - Aryl fluoride - Benzenoid - Aryl halide - Monocyclic benzene moiety - Vinylogous amide - Methyl ester - Amino acid or derivatives - Carboxylic acid ester - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid derivative - Azacycle - Amine - Organic oxide - Organic oxygen compound - Organofluoride - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organooxygen compound - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
• 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: 328.400 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 328.159 Da
• Monoisotopic Mass: 328.159 Da
• Topological Polar Surface Area: 32.800 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 406.000
• 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