(1-(4-Nitrophenyl)piperidin-4-yl)methanol - ≥95% , CAS No.471937-85-6

CAS: 471937-85-6 Cat. No.: N1355818 Molecular Weight: 236.27 PubChem CID: 23448266

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CN(CCC1CO)C2=CC=C(C=C2)[N+](=O)[O-]
• IUPAC Name: [1-(4-nitrophenyl)piperidin-4-yl]methanol
• InChIKey: DJKPUSPBJFCEMA-UHFFFAOYSA-N
• INCHI: 1S/C12H16N2O3/c15-9-10-5-7-13(8-6-10)11-1-3-12(4-2-11)14(16)17/h1-4,10,15H,5-9H2
• Isomeric SMILES: C1CN(CCC1CO)C2=CC=C(C=C2)[N+](=O)[O-]
• PubChem CID: 23448266
• Molecular Weight: 236.27

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: Nitrobenzenes Nitroaromatic compounds Dialkylarylamines Aniline and substituted anilines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Primary alcohols Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - Nitrobenzene - Nitroaromatic compound - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Monocyclic benzene moiety - Benzenoid - C-nitro compound - Tertiary amine - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Azacycle - Organic 1,3-dipolar compound - Organic oxoazanium - Organic salt - Hydrocarbon derivative - Primary alcohol - Organic oxide - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen compound - Alcohol - Organic nitrogen compound - Organic zwitterion - 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

• Melt Point(°C): 170-172°
• Molecular Weight: 236.270 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 236.116 Da
• Monoisotopic Mass: 236.116 Da
• Topological Polar Surface Area: 69.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 251.000
• 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