4-(3-Methoxyphenyl)piperidin-4-ol - ≥95% , CAS No.180161-15-3

CAS: 180161-15-3 Cat. No.: M1070146 Molecular Weight: 207.27 PubChem CID: 1091076

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC=CC(=C1)C2(CCNCC2)O
• IUPAC Name: 4-(3-methoxyphenyl)piperidin-4-ol
• InChIKey: ACKHHBDZZHPXKZ-UHFFFAOYSA-N
• INCHI: 1S/C12H17NO2/c1-15-11-4-2-3-10(9-11)12(14)5-7-13-8-6-12/h2-4,9,13-14H,5-8H2,1H3
• Isomeric SMILES: COC1=CC=CC(=C1)C2(CCNCC2)O
• PubChem CID: 1091076
• Molecular Weight: 207.27

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: Phenoxy compounds Methoxybenzenes Anisoles Aralkylamines Alkyl aryl ethers Tertiary alcohols Dialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - Anisole - Phenol ether - Methoxybenzene - Phenoxy compound - Aralkylamine - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Tertiary alcohol - Azacycle - Secondary amine - Secondary aliphatic amine - Ether - Alcohol - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organopnictogen 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: 207.270 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 207.126 Da
• Monoisotopic Mass: 207.126 Da
• Topological Polar Surface Area: 41.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 202.000
• 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