1-(2-Nitrophenyl)piperidine-2-carboxylic acid - ≥95% , CAS No.89860-65-1

CAS: 89860-65-1 Cat. No.: N955421 Molecular Weight: 250.250

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CCN(C(C1)C(=O)O)C2=CC=CC=C2[N+](=O)[O-]
• IUPAC Name: 1-(2-nitrophenyl)piperidine-2-carboxylic acid
• InChIKey: DIIOPDWAPOGYKM-UHFFFAOYSA-N
• INCHI: 1S/C12H14N2O4/c15-12(16)11-7-3-4-8-13(11)9-5-1-2-6-10(9)14(17)18/h1-2,5-6,11H,3-4,7-8H2,(H,15,16)
• Molecular Weight: 250.250

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Alpha amino acids Piperidinecarboxylic acids Nitrobenzenes Aniline and substituted anilines Dialkylarylamines Nitroaromatic compounds Amino acids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - Alpha-amino acid - Alpha-amino acid or derivatives - Nitrobenzene - Piperidinecarboxylic acid - Nitroaromatic compound - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Monocyclic benzene moiety - Benzenoid - Amino acid or derivatives - C-nitro compound - Amino acid - Tertiary amine - Organic nitro compound - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Organic oxoazanium - Carboxylic acid - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Organonitrogen compound - Carbonyl group - Organopnictogen compound - Organic nitrogen compound - Organooxygen compound - Amine - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 250.250 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 250.095 Da
• Monoisotopic Mass: 250.095 Da
• Topological Polar Surface Area: 86.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 329.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1