N，N，O-Tridesmethylvenlafaxine - ≥93% , CAS No.149289-29-2

CAS: 149289-29-2 Cat. No.: N710375 Peso molecular: 235.32 Número EC: 812-270-4 PubChem CID: 9859500

GRADE & PURITY ≥93%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥93%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥93%

Propiedades del producto

• ALogP: 2.2

Nombres e identificadores

• Sonrisas canónicas: C1CCC(CC1)(C(CN)C2=CC=C(C=C2)O)O
• IUPAC Name: 4-[2-amino-1-(1-hydroxycyclohexyl)ethyl]phenol
• InChIKey: BHCUWXACHAFFSK-UHFFFAOYSA-N
• INCHI: 1S/C14H21NO2/c15-10-13(11-4-6-12(16)7-5-11)14(17)8-2-1-3-9-14/h4-7,13,16-17H,1-3,8-10,15H2
• Isómeros SMILES: C1CCC(CC1)(C(CN)C2=CC=C(C=C2)O)O
• PubChem CID: 9859500
• Peso molecular: 235.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Alcohols and polyols
        • Level5 Secondary alcohols
          • Level6 Cyclohexanols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Secondary alcohols
• Direct Parent: Cyclohexanols
• Alternative Parents: Aralkylamines 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Tertiary alcohols 1,3-aminoalcohols Cyclic alcohols and derivatives Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cyclohexanol - Phenol - Aralkylamine - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Monocyclic benzene moiety - Tertiary alcohol - 1,3-aminoalcohol - Cyclic alcohol - Primary amine - Amine - Organonitrogen compound - Primary aliphatic amine - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as cyclohexanols. These are compounds containing an alcohol group attached to a cyclohexane ring.
• 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: 235.320 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 235.157 Da
• Monoisotopic Mass: 235.157 Da
• Topological Polar Surface Area: 66.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 230.000
• 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