4-[(4-methylpiperazin-1-yl)methyl]benzoic acid dihydrochloride - ≥98%(HPLC) , CAS No.106261-49-8

CAS: 106261-49-8 Cat. No.: M129135 Molecular Weight: 307.22 Beilstein Registry Number: 9519975 EC Number: 600-728-4 PubChem CID: 10335346

GRADE & PURITY ≥98%(HPLC)

Synonyms

4-[(4-methylpiperazin-1-yl)methyl]benzoic acid hydrate dihydrochloride | AM20061169 | 4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;dihydrochloride | GS-4344 | dihydrochloride 4-(4-methyl-piperazin-1-ylmethyl)-benzoic acid | 4-((4-Methyl-1-piperazinyl)me

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4-[(4-methylpiperazin-1-yl)methyl]benzoic acid hydrate dihydrochloride | AM20061169 | 4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;dihydrochloride | GS-4344 | dihydrochloride 4-(4-methyl-piperazin-1-ylmethyl)-benzoic acid | 4-((4-Methyl-1-piperazinyl)me

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488196635
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488196635
• Canonical Smiles: CN1CCN(CC1)CC2=CC=C(C=C2)C(=O)O.Cl.Cl
• IUPAC Name: 4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;dihydrochloride
• InChIKey: ISHROKOWRJDOSN-UHFFFAOYSA-N
• INCHI: 1S/C13H18N2O2.2ClH/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);2*1H
• Isomeric SMILES: CN1CCN(CC1)CC2=CC=C(C=C2)C(=O)O.Cl.Cl
• PubChem CID: 10335346
• Molecular Weight: 307.22
• Beilstein: 9519975
• Reaxy-Rn: 9519975

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 Carboxylic acids Azacyclic compounds Organooxygen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoic acid - Benzoyl - Benzylamine - Phenylmethylamine - Aralkylamine - N-alkylpiperazine - N-methylpiperazine - 1,4-diazinane - Piperazine - Amino acid or derivatives - Amino acid - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Hydrochloride - Organic oxygen compound - 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: Soluble in water
• Melt Point(°C): 305-307°C
• Molecular Weight: 307.210 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 306.09 Da
• Monoisotopic Mass: 306.09 Da
• Topological Polar Surface Area: 43.800 Ų
• Heavy Atom Count: 19
• 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: 3

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