4-[(3R)-3-piperidyl]benzoic acid - ≥97% , CAS No.1336552-91-0

CAS: 1336552-91-0 Cat. No.: B637569 Molecular Weight: 205.25 EC Number: 675-973-3 PubChem CID: 44890858

GRADE & PURITY ≥97%

Synonyms

4-(Piperidin-3-yl)benzoicacid | MFCD20458051 | AKOS022173325 | DTXSID70661364 | FT-0648759 | (R)-4-(3-Piperidyl)benzoic Acid | 4-piperidin-3-ylbenzoic acid | 4-piperidin-3-yl-benzoic acid | 1335828-36-8 | 4-METHOXY-2,6-DINITROBENZOICACID | A843034 | 13365

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4-(Piperidin-3-yl)benzoicacid | MFCD20458051 | AKOS022173325 | DTXSID70661364 | FT-0648759 | (R)-4-(3-Piperidyl)benzoic Acid | 4-piperidin-3-ylbenzoic acid | 4-piperidin-3-yl-benzoic acid | 1335828-36-8 | 4-METHOXY-2, 6-DINITROBENZOICACID | A843034 | 13365

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CC(CNC1)C2=CC=C(C=C2)C(=O)O
• IUPAC Name: 4-piperidin-3-ylbenzoic acid
• InChIKey: CBQKKABCNQVVOP-UHFFFAOYSA-N
• INCHI: 1S/C12H15NO2/c14-12(15)10-5-3-9(4-6-10)11-2-1-7-13-8-11/h3-6,11,13H,1-2,7-8H2,(H,14,15)
• Isomeric SMILES: C1CC(CNC1)C2=CC=C(C=C2)C(=O)O
• Alternate CAS: 889942-43-2
• PubChem CID: 44890858
• Molecular Weight: 205.25

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: Benzoic acids Benzoyl derivatives Aralkylamines Amino acids Dialkylamines Carboxylic acids Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Amino acid or derivatives - Amino acid - Azacycle - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Secondary amine - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - 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: 205.250 g/mol
• XLogP3: -0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 205.11 Da
• Monoisotopic Mass: 205.11 Da
• Topological Polar Surface Area: 49.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 222.000
• 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