4-Hydroxyatomoxetine , CAS No.435293-66-6

CAS: 435293-66-6 Cat. No.: H1063535 PubChem CID: 9816910

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: CC1=C(C=CC(=C1)O)OC(CCNC)C2=CC=CC=C2
• IUPAC Name: 3-methyl-4-[(1R)-3-(methylamino)-1-phenylpropoxy]phenol
• InChIKey: PPXQPRLGNSJNJM-QGZVFWFLSA-N
• INCHI: 1S/C17H21NO2/c1-13-12-15(19)8-9-16(13)20-17(10-11-18-2)14-6-4-3-5-7-14/h3-9,12,17-19H,10-11H2,1-2H3/t17-/m1/s1
• Isomeric SMILES: CC1=C(C=CC(=C1)O)O[C@H](CCNC)C2=CC=CC=C2
• Alternate CAS: 435293-66-6
• PubChem CID: 9816910
• MeSH Entry Terms: 4-hydroxyatomoxetine

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass 4-alkoxyphenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: 4-alkoxyphenols
• Intermediate Tree Nodes: Not available
• Direct Parent: 4-alkoxyphenols
• Alternative Parents: Phenoxy compounds Phenol ethers Meta cresols Toluenes Aralkylamines Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Dialkylamines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 4-alkoxyphenol - Phenoxy compound - M-cresol - Phenol ether - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Toluene - Monocyclic benzene moiety - Secondary aliphatic amine - Ether - Secondary amine - Organonitrogen compound - Organopnictogen compound - Amine - Organic nitrogen compound - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-alkoxyphenols. These are phenols that carry an alkoxy group at the 4-position of the benzene 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

Chemical and Physical Properties

• Molecular Weight: 271.350 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 271.157 Da
• Monoisotopic Mass: 271.157 Da
• Topological Polar Surface Area: 41.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 266.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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