Butofilolol maleate , CAS No.88606-96-6

CAS: 88606-96-6 Cat. No.: B1303206 Molecular Weight: 427.5 EC Number: 289-431-5

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CCCC(=O)C1=C(C=CC(=C1)F)OCC(CNC(C)(C)C)O.C(=C\C(=O)O)\C(=O)O
• IUPAC Name: (Z)-but-2-enedioic acid;1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]-5-fluorophenyl]butan-1-one
• InChIKey: XAFHIGHFTQNWCF-BTJKTKAUSA-N
• INCHI: 1S/C17H26FNO3.C4H4O4/c1-5-6-15(21)14-9-12(18)7-8-16(14)22-11-13(20)10-19-17(2,3)4;5-3(6)1-2-4(7)8/h7-9,13,19-20H,5-6,10-11H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
• Molecular Weight: 427.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Butyrophenones Aryl alkyl ketones Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers Fluorobenzenes Unsaturated fatty acids Aryl fluorides Dicarboxylic acids and derivatives 1,2-aminoalcohols Secondary alcohols Carboxylic acids Dialkylamines Organic oxides Organofluorides Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Alkyl-phenylketone - Butyrophenone - Benzoyl - Phenoxy compound - Phenol ether - Aryl alkyl ketone - Alkyl aryl ether - Fluorobenzene - Halobenzene - Unsaturated fatty acid - Fatty acid - Fatty acyl - Benzenoid - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Secondary alcohol - 1,2-aminoalcohol - Secondary amine - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Ether - Organic nitrogen compound - Alcohol - Organohalogen compound - Organofluoride - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• 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: 427.500 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 11
• Exact Mass: 427.201 Da
• Monoisotopic Mass: 427.201 Da
• Topological Polar Surface Area: 133.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 462.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 2

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