(1-methyl-1H-imidazol-2-yl)(piperidin-4-yl)methanol , CAS No.912761-33-2

CAS: 912761-33-2 Cat. No.: M1347111 Número EC: 820-014-8 PubChem CID: 44721319

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CN1C=CN=C1C(C2CCNCC2)O
• IUPAC Name: (1-methylimidazol-2-yl)-piperidin-4-ylmethanol
• InChIKey: BJMLIKMTFQKDFH-UHFFFAOYSA-N
• INCHI: 1S/C10H17N3O/c1-13-7-6-12-10(13)9(14)8-2-4-11-5-3-8/h6-9,11,14H,2-5H2,1H3
• Isómeros SMILES: CN1C=CN=C1C(C2CCNCC2)O
• CAS alternativo: 912761-33-2
• PubChem CID: 44721319

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Clase Organonitrogen compounds
      • Subclass Amines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Clase: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aralkylamines
• Alternative Parents: Piperidines N-substituted imidazoles Heteroaromatic compounds Secondary alcohols Dialkylamines Azacyclic compounds Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aralkylamine - N-substituted imidazole - Piperidine - Azole - Imidazole - Heteroaromatic compound - Secondary alcohol - Secondary amine - Secondary aliphatic amine - Organoheterocyclic compound - Azacycle - Aromatic alcohol - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Alcohol - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl 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

Propiedades químicas y físicas

• Peso molecular: 195.260 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 195.137 Da
• Monoisotopic Mass: 195.137 Da
• Topological Polar Surface Area: 50.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 182.000
• 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