alpha-Hydroxybetaxolol , CAS No.87549-35-7

CAS: 87549-35-7 Cat. No.: A1336095 Formula: C₁₈H₂₉NO₄ Molecular Weight: 323.4

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC(C)NCC(COC1=CC=C(C=C1)C(COCC2CC2)O)O
• IUPAC Name: 1-[4-[2-(cyclopropylmethoxy)-1-hydroxyethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
• InChIKey: NDOYCLDFWYZWIO-UHFFFAOYSA-N
• INCHI: 1S/C18H29NO4/c1-13(2)19-9-16(20)11-23-17-7-5-15(6-8-17)18(21)12-22-10-14-3-4-14/h5-8,13-14,16,18-21H,3-4,9-12H2,1-2H3
• Molecular Weight: 323.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Alkyl aryl ethers Secondary alcohols 1,2-aminoalcohols Dialkylamines Dialkyl ethers Organopnictogen compounds Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - 1,2-aminoalcohol - Secondary alcohol - Dialkyl ether - Secondary aliphatic amine - Secondary amine - Ether - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic alcohol - Hydrocarbon derivative - Organopnictogen compound - Amine - Organic oxygen compound - Alcohol - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 323.400 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 11
• Exact Mass: 323.21 Da
• Monoisotopic Mass: 323.21 Da
• Topological Polar Surface Area: 71.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 314.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Frequently Asked Questions

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.