(S)-2-Methylpiperidine (2R,3R)-2,3-dihydroxysuccinate - ≥95% , CAS No.36702-48-4

CAS: 36702-48-4 Cat. No.: S1278009 Molecular Weight: 249.27 PubChem CID: 12231238

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1CCCCN1.C(C(C(=O)O)O)(C(=O)O)O
• IUPAC Name: (2R,3R)-2,3-dihydroxybutanedioic acid;(2S)-2-methylpiperidine
• InChIKey: LMABJXMUDFOITG-AEIDMOCQSA-N
• INCHI: 1S/C6H13N.C4H6O6/c1-6-4-2-3-5-7-6;5-1(3(7)8)2(6)4(9)10/h6-7H,2-5H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t6-;1-,2-/m01/s1
• Isomeric SMILES: C[C@H]1CCCCN1.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
• PubChem CID: 12231238
• Molecular Weight: 249.27

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 Beta hydroxy acids and derivatives Piperidines Monosaccharides Fatty acids and conjugates Dicarboxylic acids and derivatives Alpha hydroxy acids and derivatives Secondary alcohols 1,2-diols Dialkylamines Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Beta-hydroxy acid - Short-chain hydroxy acid - Sugar acid - Alpha-hydroxy acid - Dicarboxylic acid or derivatives - Hydroxy acid - Monosaccharide - Piperidine - Fatty acid - Secondary alcohol - 1,2-diol - Secondary aliphatic amine - Carboxylic acid - Carboxylic acid derivative - Secondary amine - Organoheterocyclic compound - Azacycle - Amine - Organonitrogen compound - Alcohol - Carbonyl group - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Aliphatic heteromonocyclic 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: 249.260 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 249.121 Da
• Monoisotopic Mass: 249.121 Da
• Topological Polar Surface Area: 127.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 186.000
• 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: 2

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