1-[(6-Chloropyridin-3-yl)methyl]piperidine-4-carboxylic acid - ≥97% , CAS No.1060795-91-6

CAS: 1060795-91-6 Cat. No.: C1015089 PubChem CID: 30491418

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CN(CCC1C(=O)O)CC2=CN=C(C=C2)Cl
• IUPAC Name: 1-[(6-chloropyridin-3-yl)methyl]piperidine-4-carboxylic acid
• InChIKey: NSZCPXXCEONZJS-UHFFFAOYSA-N
• INCHI: 1S/C12H15ClN2O2/c13-11-2-1-9(7-14-11)8-15-5-3-10(4-6-15)12(16)17/h1-2,7,10H,3-6,8H2,(H,16,17)
• Isomeric SMILES: C1CN(CCC1C(=O)O)CC2=CN=C(C=C2)Cl
• PubChem CID: 30491418

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Piperidinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidinecarboxylic acids
• Alternative Parents: 2-halopyridines Aralkylamines Aryl chlorides Quaternary ammonium salts Heteroaromatic compounds Trialkylamines Carboxylic acid salts Azacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Carbonyl compounds Organic oxides Organic salts Organic zwitterions Organochlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Piperidinecarboxylic acid - Aralkylamine - 2-halopyridine - Aryl chloride - Aryl halide - Pyridine - Heteroaromatic compound - Quaternary ammonium salt - Carboxylic acid salt - Tertiary aliphatic amine - Azacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Organic zwitterion - Organic salt - Amine - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 254.710 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 254.082 Da
• Monoisotopic Mass: 254.082 Da
• Topological Polar Surface Area: 53.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 267.000
• 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