(1-(3-Methoxy-4-nitrophenyl)piperidin-4-yl)methanol - ≥95% , CAS No.761440-57-7

CAS: 761440-57-7 Cat. No.: M1039950 Molecular Weight: 266.290

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=C(C=CC(=C1)N2CCC(CC2)CO)[N+](=O)[O-]
• IUPAC Name: [1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]methanol
• InChIKey: LHOUEXISFKGKEG-UHFFFAOYSA-N
• INCHI: 1S/C13H18N2O4/c1-19-13-8-11(2-3-12(13)15(17)18)14-6-4-10(9-16)5-7-14/h2-3,8,10,16H,4-7,9H2,1H3
• Molecular Weight: 266.290

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: Nitrophenyl ethers Aminophenyl ethers Methoxyanilines Anisoles Dialkylarylamines Methoxybenzenes Nitroaromatic compounds Phenoxy compounds Alkyl aryl ethers Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Primary alcohols Hydrocarbon derivatives Organic oxides Organic salts Organic zwitterions
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - Nitrophenyl ether - Methoxyaniline - Aminophenyl ether - Nitrobenzene - Phenol ether - Dialkylarylamine - Aniline or substituted anilines - Phenoxy compound - Methoxybenzene - Nitroaromatic compound - Anisole - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Tertiary amine - Organic nitro compound - C-nitro compound - Ether - Azacycle - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organooxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Alcohol - Organic salt - Organic oxygen compound - Primary alcohol - Organic zwitterion - 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: 266.290 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 266.127 Da
• Monoisotopic Mass: 266.127 Da
• Topological Polar Surface Area: 78.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 300.000
• 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