TV97A9Z8ZT , CAS No.220475-76-3

CAS: 220475-76-3 Cat. No.: T929499 Molecular Weight: 391.800

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

AGONIST

Names and Identifiers

• Canonical Smiles: C[C@H](CC1=CC2=C(C=C1)O[C@H](CO2)C(=O)O)NC[C@@H](C3=CC(=CC=C3)Cl)O
• IUPAC Name: (2R)-6-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid
• InChIKey: XSOXUIXLUNBLJA-RNRVQEDPSA-N
• INCHI: 1S/C20H22ClNO5/c1-12(22-10-16(23)14-3-2-4-15(21)9-14)7-13-5-6-17-18(8-13)26-11-19(27-17)20(24)25/h2-6,8-9,12,16,19,22-23H,7,10-11H2,1H3,(H,24,25)/t12-,16+,19-/m1/s1
• Molecular Weight: 391.800

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodioxanes
      • Subclass Benzo-1,4-dioxanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodioxanes
• Subclass: Benzo-1,4-dioxanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzo-1,4-dioxanes
• Alternative Parents: Alkyl aryl ethers Chlorobenzenes Aralkylamines Para dioxins Aryl chlorides Secondary alcohols 1,2-aminoalcohols Amino acids Oxacyclic compounds Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Aromatic alcohols Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzo-1,4-dioxane - Alkyl aryl ether - Aralkylamine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Benzenoid - Monocyclic benzene moiety - Para-dioxin - 1,2-aminoalcohol - Amino acid or derivatives - Amino acid - Secondary alcohol - Oxacycle - Secondary amine - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Ether - Monocarboxylic acid or derivatives - Amine - Organic oxygen compound - Carbonyl group - Alcohol - Aromatic alcohol - Organic nitrogen compound - Organooxygen compound - Organic oxide - Organonitrogen compound - Hydrocarbon derivative - Organohalogen compound - Organochloride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzo-1,4-dioxanes. These are heterocyclic compounds containing a benzene ring fused to a 1,4-dioxane 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: 391.800 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 391.119 Da
• Monoisotopic Mass: 391.119 Da
• Topological Polar Surface Area: 88.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 493.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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