5-Fluoro-2-(4-methyl-1-piperazinyl)benzoic Acid - ≥96% , CAS No.1096829-46-7

CAS: 1096829-46-7 Cat. No.: F691250 Molecular Weight: 238.26 PubChem CID: 43312949

GRADE & PURITY ≥96%

Storage

Room temperature

Specifications

Specifications & Purity

≥96%

Storage

Room temperature

Purity

≥96%

Product Properties

• ALogP: -0.8

Names and Identifiers

• Canonical Smiles: CN1CCN(CC1)C2=C(C=C(C=C2)F)C(=O)O
• IUPAC Name: 5-fluoro-2-(4-methylpiperazin-1-yl)benzoic acid
• InChIKey: KBFDOPUFARGNDL-UHFFFAOYSA-N
• INCHI: 1S/C12H15FN2O2/c1-14-4-6-15(7-5-14)11-3-2-9(13)8-10(11)12(16)17/h2-3,8H,4-7H2,1H3,(H,16,17)
• Isomeric SMILES: CN1CCN(CC1)C2=C(C=C(C=C2)F)C(=O)O
• PubChem CID: 43312949
• Molecular Weight: 238.26

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 Aminobenzoic acids Halobenzoic acids Benzoic acids Aniline and substituted anilines Dialkylarylamines Benzoyl derivatives N-methylpiperazines Fluorobenzenes Aryl fluorides Vinylogous amides Trialkylamines Amino acids Carboxylic acids Azacyclic compounds Hydrocarbon derivatives Organic oxides Organooxygen compounds Organofluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Aminobenzoic acid - Aminobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 3-halobenzoic acid - Halobenzoic acid - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - N-alkylpiperazine - N-methylpiperazine - Fluorobenzene - Halobenzene - Benzenoid - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Vinylogous amide - Tertiary amine - Amino acid or derivatives - Tertiary aliphatic amine - Amino acid - Azacycle - Carboxylic acid derivative - Carboxylic acid - Organonitrogen compound - Organic oxide - Organohalogen compound - Organic nitrogen compound - Organic oxygen compound - Organooxygen compound - Amine - Organofluoride - Hydrocarbon derivative - 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: 238.260 g/mol
• XLogP3: -0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 238.112 Da
• Monoisotopic Mass: 238.112 Da
• Topological Polar Surface Area: 43.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 280.000
• 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