4-(4-Methyl-1-piperazinyl)-2-[(4-tetrahydropyranyl)(2,2,2-trifluoroacetyl)amino]benzoic Acid Trifluoroacetate - ≥98% , CAS No.1034975-62-6

CAS: 1034975-62-6 Cat. No.: M964370 Molecular Weight: 529.4 PubChem CID: 86643838

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CN1CCN(CC1)C2=CC(=C(C=C2)C(=O)O)N(C3CCOCC3)C(=O)C(F)(F)F.C(=O)(C(F)(F)F)O
• IUPAC Name: 4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
• InChIKey: JKABYDPZTNAPTE-UHFFFAOYSA-N
• INCHI: 1S/C19H24F3N3O4.C2HF3O2/c1-23-6-8-24(9-7-23)14-2-3-15(17(26)27)16(12-14)25(18(28)19(20,21)22)13-4-10-29-11-5-13;3-2(4,5)1(6)7/h2-3,12-13H,4-11H2,1H3,(H,26,27);(H,6,7)
• Isomeric SMILES: CN1CCN(CC1)C2=CC(=C(C=C2)C(=O)O)N(C3CCOCC3)C(=O)C(F)(F)F.C(=O)(C(F)(F)F)O
• PubChem CID: 86643838
• Molecular Weight: 529.4

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: Acylaminobenzoic acid and derivatives
• Alternative Parents: Phenylpiperazines N-arylpiperazines Aminobenzoic acids Anilides Benzoic acids Aniline and substituted anilines Dialkylarylamines Benzoyl derivatives N-methylpiperazines Oxanes Vinylogous amides Tertiary carboxylic acid amides Alpha-halocarboxylic acids Trialkylamines Amino acids Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Dialkyl ethers Carboxylic acids Hydrocarbon derivatives Organofluorides Organic oxides Alkyl fluorides Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Acylaminobenzoic acid or derivatives - Phenylpiperazine - N-arylpiperazine - Aminobenzoic acid or derivatives - Aminobenzoic acid - Benzoic acid - Anilide - Benzoyl - Dialkylarylamine - Aniline or substituted anilines - N-methylpiperazine - N-alkylpiperazine - 1,4-diazinane - Oxane - Piperazine - Vinylogous amide - Alpha-halocarboxylic acid - Alpha-halocarboxylic acid or derivatives - Tertiary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Tertiary aliphatic amine - Amino acid - Tertiary amine - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organoheterocyclic compound - Dialkyl ether - Oxacycle - Ether - Alkyl fluoride - Organohalogen compound - Carbonyl group - Organofluoride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Amine - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
• 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: 529.400 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 4
• Exact Mass: 529.165 Da
• Monoisotopic Mass: 529.165 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 673.000
• 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: 2

XLogP3