4-(4,4-Dimethylpiperidin-1-yl)benzoic acid - ≥95% , CAS No.406233-26-9

CAS: 406233-26-9 Cat. No.: D184377 Peso molecular: 233.3

GRADE & PURITY ≥95%

Synonyms

DTXSID80468205 | MNGVOIOJCKRYCZ-UHFFFAOYSA-N | 4-(4,4-dimethylpiperidin-1-yl)benzoic acid, AldrichCPR | AMY32305 | 4-(4,4-DIMETHYLPIPERIDIN-1-YL)BENZOIC ACID | GS-4355 | 4-(4,4-DIMETHYLPIPERIDIN-1-YL)BENZOICACID | SCHEMBL376845 | FT-0645639 | AKOS01223533

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

DTXSID80468205 | MNGVOIOJCKRYCZ-UHFFFAOYSA-N | 4-(4, 4-dimethylpiperidin-1-yl)benzoic acid, AldrichCPR | AMY32305 | 4-(4, 4-DIMETHYLPIPERIDIN-1-YL)BENZOIC ACID | GS-4355 | 4-(4, 4-DIMETHYLPIPERIDIN-1-YL)BENZOICACID | SCHEMBL376845 | FT-0645639 | AKOS01223533

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC1(CCN(CC1)C2=CC=C(C=C2)C(=O)O)C
• IUPAC Name: 4-(4,4-dimethylpiperidin-1-yl)benzoic acid
• InChIKey: MNGVOIOJCKRYCZ-UHFFFAOYSA-N
• INCHI: 1S/C14H19NO2/c1-14(2)7-9-15(10-8-14)12-5-3-11(4-6-12)13(16)17/h3-6H,7-10H2,1-2H3,(H,16,17)
• Isómeros SMILES: CC1(CCN(CC1)C2=CC=C(C=C2)C(=O)O)C
• Peso molecular: 233.3
• Reaxy-Rn: 10345938
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10345938&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Aminobenzoic acids Benzoic acids Dialkylarylamines Benzoyl derivatives Aniline and substituted anilines Amino acids Carboxylic acids Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - Aminobenzoic acid - Aminobenzoic acid or derivatives - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Monocyclic benzene moiety - Benzenoid - Tertiary amine - Amino acid or derivatives - Amino acid - Carboxylic acid - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine 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

Propiedades químicas y físicas

• Peso molecular: 233.310 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 233.142 Da
• Monoisotopic Mass: 233.142 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 270.000
• 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