4-{[4-(2-Methoxyphenyl)piperazin-1-yl]methyl}benzoic acid - ≥95% , CAS No.358387-25-4

CAS: 358387-25-4 Cat. No.: M1025578 PubChem CID: 698094

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC=CC=C1N2CCN(CC2)CC3=CC=C(C=C3)C(=O)O
• IUPAC Name: 4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzoic acid
• InChIKey: KPXOKVXKHGAASR-UHFFFAOYSA-N
• INCHI: 1S/C19H22N2O3/c1-24-18-5-3-2-4-17(18)21-12-10-20(11-13-21)14-15-6-8-16(9-7-15)19(22)23/h2-9H,10-14H2,1H3,(H,22,23)
• Isomeric SMILES: COC1=CC=CC=C1N2CCN(CC2)CC3=CC=C(C=C3)C(=O)O
• PubChem CID: 698094

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 Aminophenyl ethers Methoxyanilines Benzoic acids Phenylmethylamines Phenoxy compounds Methoxybenzenes Anisoles Dialkylarylamines Benzylamines Benzoyl derivatives Alkyl aryl ethers N-alkylpiperazines Aralkylamines Trialkylamines Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Benzoic acid or derivatives - Benzoic acid - Aminophenyl ether - Methoxyaniline - Anisole - Phenoxy compound - Benzoyl - Benzylamine - Phenol ether - Phenylmethylamine - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Methoxybenzene - N-alkylpiperazine - Alkyl aryl ether - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Tertiary aliphatic amine - Tertiary amine - Amino acid - Amino acid or derivatives - Azacycle - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organonitrogen compound - Organooxygen compound - Amine - Organopnictogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - 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: 326.400 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 326.163 Da
• Monoisotopic Mass: 326.163 Da
• Topological Polar Surface Area: 53.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 401.000
• 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