(4-(4-Methylpiperidin-1-yl)-3-nitrophenyl)methanol - ≥97% , CAS No.791587-68-3

CAS: 791587-68-3 Cat. No.: M1267544 PubChem CID: 28963353

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1CCN(CC1)C2=C(C=C(C=C2)CO)[N+](=O)[O-]
• IUPAC Name: [4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanol
• InChIKey: CPGZBKYOATXYFO-UHFFFAOYSA-N
• INCHI: 1S/C13H18N2O3/c1-10-4-6-14(7-5-10)12-3-2-11(9-16)8-13(12)15(17)18/h2-3,8,10,16H,4-7,9H2,1H3
• Isomeric SMILES: CC1CCN(CC1)C2=C(C=C(C=C2)CO)[N+](=O)[O-]
• Alternate CAS: 791587-68-3
• PubChem CID: 28963353

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 Benzyl alcohols 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 Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - Nitrobenzene - Nitroaromatic compound - Benzyl alcohol - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Monocyclic benzene moiety - Benzenoid - C-nitro compound - Organic nitro compound - Tertiary amine - Organic oxoazanium - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic salt - Primary alcohol - Amine - Organooxygen compound - Organonitrogen compound - Alcohol - Hydrocarbon derivative - Organic oxide - Aromatic alcohol - Organic zwitterion - Organic nitrogen compound - Organic oxygen compound - 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: 250.290 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 250.132 Da
• Monoisotopic Mass: 250.132 Da
• Topological Polar Surface Area: 69.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 284.000
• 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