1-Acetylpiperidine-4-carboxylic acid - ≥98% , CAS No.25503-90-6

CAS: 25503-90-6 Cat. No.: A117231 Peso molecular: 171.19 Beilstein Registry Number: 22(5)1,249 Número EC: 247-049-6

GRADE & PURITY ≥98%

Synonyms

UNII-G4N4ECA9RB | 1-acetylpiperidin-4-carboxylic acid | 1-Acetyl-4-piperidinecarboxylic acid | G4N4ECA9RB | BRN 1907611 | n-acetyl-4-piperidinecarboxylic acid | N-acetylpiperidine-4-carboxylic acid | BP-10288 | l-acetyl-piperidine-4-carboxylic acid | NCGC

Storage

Room temperature

Shipped In

Normal

Descripción general

Reactant for synthesis of: Triazole derivatives Antiproliferative agents CDK inhibitors CCR5 antagonists for HIV treatment nhNK1 antagonists Piperidine derivatives

Specifications

Sinónimos

UNII-G4N4ECA9RB | 1-acetylpiperidin-4-carboxylic acid | 1-Acetyl-4-piperidinecarboxylic acid | G4N4ECA9RB | BRN 1907611 | n-acetyl-4-piperidinecarboxylic acid | N-acetylpiperidine-4-carboxylic acid | BP-10288 | l-acetyl-piperidine-4-carboxylic acid | NCGC

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488187534
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187534
• Sonrisas canónicas: CC(=O)N1CCC(CC1)C(=O)O
• IUPAC Name: 1-acetylpiperidine-4-carboxylic acid
• InChIKey: WFCLWJHOKCQYOQ-UHFFFAOYSA-N
• INCHI: 1S/C8H13NO3/c1-6(10)9-4-2-7(3-5-9)8(11)12/h7H,2-5H2,1H3,(H,11,12)
• Isómeros SMILES: CC(=O)N1CCC(CC1)C(=O)O
• WGK Alemania: 2
• Peso molecular: 171.19
• Beilstein: 22(5)1,249
• Reaxy-Rn: 389577
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=389577&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Piperidines
      • Subclass Piperidinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Piperidines
• Subclass: Piperidinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidinecarboxylic acids
• Alternative Parents: N-acylpiperidines Tertiary carboxylic acid amides Acetamides Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: N-acyl-piperidine - Piperidinecarboxylic acid - Tertiary carboxylic acid amide - Acetamide - Carboxamide group - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as piperidinecarboxylic acids. These are compounds containing a piperidine ring which bears a carboxylic acid 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

• Punto de fusión (°C): 182-185°C
• Peso molecular: 171.190 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 171.09 Da
• Monoisotopic Mass: 171.09 Da
• Topological Polar Surface Area: 57.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 194.000
• 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

Referencias

1. Luo Feifei, Tang Guirong, Hong Song, Gong Tianyu, Xin Xiu-Fang, Wang Chengshu.  (2022)  Promotion of Arabidopsis immune responses by a rhizosphere fungus via supply of pipecolic acid to plants and selective augment of phytoalexins.  Science China-Life Sciences,  66  (5): (1119-1133).  [PMID:36449213] [10.1007/s11427-022-2238-8]