3-(4-Methylpiperazin-1-yl)benzoic acid - ≥95% , CAS No.215309-01-6

CAS: 215309-01-6 Cat. No.: M588132 Molecular Weight: 220.27 EC Number: 630-064-0

GRADE & PURITY ≥95%

Synonyms

MFCD06742238 | SY002775 | W-206640 | AKOS003591746 | 3-(4-methylpiperazinyl)-benzoic acid | DTXSID40406300 | FS-2412 | AMY4737 | 3-(4-Methyl-1-piperazinyl)benzoic acid | 3-(4-Methylpiperazin-1-yl)benzoicacid | Benzoicacid, 3-(4-methyl-1-piperazinyl)- | FT

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

MFCD06742238 | SY002775 | W-206640 | AKOS003591746 | 3-(4-methylpiperazinyl)-benzoic acid | DTXSID40406300 | FS-2412 | AMY4737 | 3-(4-Methyl-1-piperazinyl)benzoic acid | 3-(4-Methylpiperazin-1-yl)benzoicacid | Benzoicacid, 3-(4-methyl-1-piperazinyl)- | FT

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN1CCN(CC1)C2=CC=CC(=C2)C(=O)O
• IUPAC Name: 3-(4-methylpiperazin-1-yl)benzoic acid
• InChIKey: HALATUFUWLWCQV-UHFFFAOYSA-N
• INCHI: 1S/C12H16N2O2/c1-13-5-7-14(8-6-13)11-4-2-3-10(9-11)12(15)16/h2-4,9H,5-8H2,1H3,(H,15,16)
• Isomeric SMILES: CN1CCN(CC1)C2=CC=CC(=C2)C(=O)O
• Molecular Weight: 220.27
• Reaxy-Rn: 9912562
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9912562&ln=

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 Aminobenzoic acids Benzoic acids Dialkylarylamines Benzoyl derivatives Aniline and substituted anilines N-methylpiperazines Trialkylamines Amino acids Carboxylic acids Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Aminobenzoic acid - Aminobenzoic acid or derivatives - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - N-alkylpiperazine - N-methylpiperazine - Benzenoid - Monocyclic benzene moiety - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Amino acid - Azacycle - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Amine - Organic oxide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen 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: 220.270 g/mol
• XLogP3: -0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 220.121 Da
• Monoisotopic Mass: 220.121 Da
• Topological Polar Surface Area: 43.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 249.000
• 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