Butanedioic acid;1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-ol , CAS No.182071-76-7

CAS: 182071-76-7 Cat. No.: B1279646 Molecular Weight: 319.39

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1(CC(CC(N1CCO)(C)C)O)C.C(CC(=O)O)C(=O)O
• IUPAC Name: butanedioic acid;1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-ol
• InChIKey: OFFHCUWJGDPERE-UHFFFAOYSA-N
• INCHI: 1S/C11H23NO2.C4H6O4/c1-10(2)7-9(14)8-11(3,4)12(10)5-6-13;5-3(6)1-2-4(7)8/h9,13-14H,5-8H2,1-4H3;1-2H2,(H,5,6)(H,7,8)
• Molecular Weight: 319.39

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidines
• Alternative Parents: Fatty acids and conjugates Dicarboxylic acids and derivatives Trialkylamines Secondary alcohols 1,2-aminoalcohols Carboxylic acids Azacyclic compounds Primary alcohols Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Fatty acid - Piperidine - Dicarboxylic acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - 1,2-aminoalcohol - Azacycle - Carboxylic acid - Carboxylic acid derivative - Alkanolamine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Alcohol - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as piperidines. These are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms.
• 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: 319.390 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 319.199 Da
• Monoisotopic Mass: 319.199 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 276.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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: 2

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