4-((4-Methylpiperazin-1-yl)methyl)benzoic acid - ≥98% , CAS No.106261-48-7

CAS: 106261-48-7 Cat. No.: M189546 Molecular Weight: 234.29 EC Number: 691-123-4

GRADE & PURITY ≥98%

Synonyms

4-((4-METHYLPIPERAZIN-1-YL)METHYL)BENZOIC ACID | Benzoic acid, 4-[(4-methyl-1-piperazinyl)methyl]- | 4-(4-methyl-piperazin-1-ylmethyl)-benzoic acid | 4-(4-Methylpiperazin-1-ylmethyl)benzoic Acid | 4-(4-methylpiperazin-1-ylmethyl)-benzoic acid | 4-[(4-meth

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

4-((4-METHYLPIPERAZIN-1-YL)METHYL)BENZOIC ACID | Benzoic acid, 4-[(4-methyl-1-piperazinyl)methyl]- | 4-(4-methyl-piperazin-1-ylmethyl)-benzoic acid | 4-(4-Methylpiperazin-1-ylmethyl)benzoic Acid | 4-(4-methylpiperazin-1-ylmethyl)-benzoic acid | 4-[(4-meth

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504763127
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763127
• Canonical Smiles: CN1CCN(CC1)CC2=CC=C(C=C2)C(=O)O
• IUPAC Name: 4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
• InChIKey: ZJUXJQSYXBYFFO-UHFFFAOYSA-N
• INCHI: 1S/C13H18N2O2/c1-14-6-8-15(9-7-14)10-11-2-4-12(5-3-11)13(16)17/h2-5H,6-10H2,1H3,(H,16,17)
• Isomeric SMILES: CN1CCN(CC1)CC2=CC=C(C=C2)C(=O)O
• Molecular Weight: 234.29
• Reaxy-Rn: 8489752
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8489752&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids
• Alternative Parents: Phenylmethylamines Benzylamines Benzoyl derivatives N-methylpiperazines Aralkylamines Trialkylamines Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoic acid - Benzoyl - Benzylamine - Phenylmethylamine - N-methylpiperazine - N-alkylpiperazine - Aralkylamine - 1,4-diazinane - Piperazine - Amino acid or derivatives - Amino acid - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Amine - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl 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

• Solubility: Slightly soluble in water.
• Molecular Weight: 234.290 g/mol
• XLogP3: -1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 234.137 Da
• Monoisotopic Mass: 234.137 Da
• Topological Polar Surface Area: 43.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 254.000
• 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

References

1. Xiaoqian Jiang, Aihua Qu, Xinxin Xu, Hua Kuang, Liqiang Liu, Chuanlai Xu.  (2024)  Ultrasensitive detection of imatinib in human serum using a gold-based paper sensor.  JOURNAL OF CHROMATOGRAPHY B-ANALYTICAL TECHNOLOGIES IN THE BIOMEDICAL AND LIFE SCIENCES,      [PMID:38281369] [10.1016/j.jchromb.2024.124001]