1-(Phenylamino)cyclohexanecarboxylic acid - ≥95% , CAS No.87967-38-2

CAS: 87967-38-2 Cat. No.: P1343953 Fórmula: C₁₃H₁₇NO₂ Peso molecular: 219.284 PubChem CID: 2760356

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥95%

Nomes e identificadores

Sorrisos canónicos

C1CCC(CC1)(C(=O)O)NC2=CC=CC=C2

IUPAC Name

1-anilinocyclohexane-1-carboxylic acid

InChIKey

OTNSACVQMVZOHD-UHFFFAOYSA-N

INCHI

1S/C13H17NO2/c15-12(16)13(9-5-2-6-10-13)14-11-7-3-1-4-8-11/h1,3-4,7-8,14H,2,5-6,9-10H2,(H,15,16)

SMILES isoméricas

C1CCC(CC1)(C(=O)O)NC2=CC=CC=C2

PubChem CID

2760356

Peso molecular

219.284

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acids
              • Level8 L-alpha-amino acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives - Alpha amino acids
• Direct Parent: L-alpha-amino acids
• Alternative Parents: D-alpha-amino acids Phenylalkylamines Aniline and substituted anilines Secondary alkylarylamines Cyclohexylamines Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: D-alpha-amino acid - L-alpha-amino acid - Aniline or substituted anilines - Phenylalkylamine - Cyclohexylamine - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - Benzenoid - Amino acid - Secondary amine - Monocarboxylic acid or derivatives - Carboxylic acid - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Amine - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
• 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

Propriedades químicas e físicas

• Peso molecular: 219.280 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 219.126 Da
• Monoisotopic Mass: 219.126 Da
• Topological Polar Surface Area: 49.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 240.000
• 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

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 87967-38-2, the molecular formula is C13H17NO2, and the molecular weight is 219.284 g/mol. InChIKey OTNSACVQMVZOHD-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.