Ecastolol , CAS No.77695-52-4

CAS: 77695-52-4 Cat. No.: E1318740 PubChem CID: 208905

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: CCCC(=O)NC1=CC(=C(C=C1)OCC(CNCCC2=CC(=C(C=C2)OC)OC)O)C3=CC=NO3
• IUPAC Name: N-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-3-(1,2-oxazol-5-yl)phenyl]butanamide
• InChIKey: CGUIWXDBHIFQJV-UHFFFAOYSA-N
• INCHI: 1S/C26H33N3O6/c1-4-5-26(31)29-19-7-9-22(21(15-19)23-11-13-28-35-23)34-17-20(30)16-27-12-10-18-6-8-24(32-2)25(14-18)33-3/h6-9,11,13-15,20,27,30H,4-5,10,12,16-17H2,1-3H3,(H,29,31)
• Isomeric SMILES: CCCC(=O)NC1=CC(=C(C=C1)OCC(CNCCC2=CC(=C(C=C2)OC)OC)O)C3=CC=NO3
• Alternate CAS: 77695-52-4
• PubChem CID: 208905

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Methoxybenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Anilides Phenethylamines Phenoxy compounds Anisoles N-arylamides Alkyl aryl ethers Aralkylamines Fatty amides Heteroaromatic compounds Isoxazoles 1,2-aminoalcohols Secondary alcohols Amino acids and derivatives Secondary carboxylic acid amides Dialkylamines Azacyclic compounds Oxacyclic compounds Organic oxides Carbonyl compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: O-dimethoxybenzene - Dimethoxybenzene - Phenethylamine - Anilide - Phenoxy compound - Anisole - Phenol ether - N-arylamide - Alkyl aryl ether - Aralkylamine - Fatty amide - Fatty acyl - Azole - Isoxazole - Heteroaromatic compound - 1,2-aminoalcohol - Amino acid or derivatives - Carboxamide group - Secondary alcohol - Secondary carboxylic acid amide - Oxacycle - Organoheterocyclic compound - Secondary amine - Azacycle - Carboxylic acid derivative - Ether - Secondary aliphatic amine - Organooxygen compound - Organic oxide - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Amine - Organonitrogen compound - Alcohol - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
• 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: 483.600 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 14
• Exact Mass: 483.237 Da
• Monoisotopic Mass: 483.237 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 612.000
• 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