4-Benzyl albuterol, (-)- , CAS No.174607-68-2

CAS: 174607-68-2 Cat. No.: B961718 Peso molecular: 329.43 Número EC: 605-731-4 PubChem CID: 10914477

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)NCC(C1=CC(=C(C=C1)OCC2=CC=CC=C2)CO)O
• IUPAC Name: (1R)-2-(tert-butylamino)-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol
• InChIKey: ICDQPCBDGAHBGG-SFHVURJKSA-N
• INCHI: 1S/C20H27NO3/c1-20(2,3)21-12-18(23)16-9-10-19(17(11-16)13-22)24-14-15-7-5-4-6-8-15/h4-11,18,21-23H,12-14H2,1-3H3/t18-/m0/s1
• Isómeros SMILES: CC(C)(C)NC[C@@H](C1=CC(=C(C=C1)OCC2=CC=CC=C2)CO)O
• PubChem CID: 10914477
• Peso molecular: 329.43

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Benzyl alcohols Aralkylamines Alkyl aryl ethers Secondary alcohols 1,2-aminoalcohols Dialkylamines Primary alcohols Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Benzyl alcohol - Phenol ether - Alkyl aryl ether - Aralkylamine - Monocyclic benzene moiety - 1,2-aminoalcohol - Secondary alcohol - Secondary amine - Secondary aliphatic amine - Ether - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Primary alcohol - Aromatic alcohol - Hydrocarbon derivative - Amine - Organic oxygen compound - Alcohol - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a 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

Propiedades químicas y físicas

• Peso molecular: 329.400 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 329.199 Da
• Monoisotopic Mass: 329.199 Da
• Topological Polar Surface Area: 61.700 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 349.000
• 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