(R)-3-(1-Hydroxy-2-(methylamino)ethyl)phenol 2,3-dihydroxysuccinate , CAS No.17162-39-9

CAS: 17162-39-9 Cat. No.: R1275513 Molecular Weight: 317.29 EC Number: 241-219-3 PubChem CID: 44630434

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CNCC(C1=CC(=CC=C1)O)O.C(C(C(=O)O)O)(C(=O)O)O
• IUPAC Name: 2,3-dihydroxybutanedioic acid;3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol
• InChIKey: NHKOTKKHHYKARN-FVGYRXGTSA-N
• INCHI: 1S/C9H13NO2.C4H6O6/c1-10-6-9(12)7-3-2-4-8(11)5-7;5-1(3(7)8)2(6)4(9)10/h2-5,9-12H,6H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t9-;/m0./s1
• Isomeric SMILES: CNC[C@@H](C1=CC(=CC=C1)O)O.C(C(C(=O)O)O)(C(=O)O)O
• PubChem CID: 44630434
• Molecular Weight: 317.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Sugar acids and derivatives
• Alternative Parents: Short-chain hydroxy acids and derivatives 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Aralkylamines Beta hydroxy acids and derivatives Alpha hydroxy acids and derivatives Monosaccharides Benzene and substituted derivatives Dicarboxylic acids and derivatives Fatty acids and conjugates Secondary alcohols 1,2-diols 1,2-aminoalcohols Carboxylic acids Dialkylamines Hydrocarbon derivatives Aromatic alcohols Carbonyl compounds Organic oxides
• Molecular Framework: Not available
• Substituents: Beta-hydroxy acid - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Short-chain hydroxy acid - Sugar acid - Aralkylamine - Alpha-hydroxy acid - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Hydroxy acid - Monosaccharide - Fatty acid - Benzenoid - 1,2-aminoalcohol - Secondary alcohol - 1,2-diol - Secondary aliphatic amine - Carboxylic acid - Carboxylic acid derivative - Secondary amine - Organonitrogen compound - Amine - Alcohol - Carbonyl group - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as sugar acids and derivatives. These are compounds containing a saccharide unit which bears a carboxylic acid 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: 317.290 g/mol
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 317.111 Da
• Monoisotopic Mass: 317.111 Da
• Topological Polar Surface Area: 168.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 264.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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: 2

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