4-Aminotetrahydropyran-4-carboxylic Acid - ≥97% , CAS No.39124-20-4

CAS: 39124-20-4 Cat. No.: A176356 Molecular Weight: 145.16 EC Number: 803-864-4

GRADE & PURITY ≥97%

Synonyms

EN300-96666 | BDBM50070634 | 4-aminooxane-4-carboxylic Acid | FT-0657517 | SCHEMBL158602 | 4-amino-4-carboxytetrahydropyran | 4-AMINO-4-TETRAHYDROPYRANCARBOXYLIC ACID | NCGC00342821-01 | 4-aminotetrahydro-2H-pyran-4-carboxylic acid | 4-Aminotetrahydro-2H-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

EN300-96666 | BDBM50070634 | 4-aminooxane-4-carboxylic Acid | FT-0657517 | SCHEMBL158602 | 4-amino-4-carboxytetrahydropyran | 4-AMINO-4-TETRAHYDROPYRANCARBOXYLIC ACID | NCGC00342821-01 | 4-aminotetrahydro-2H-pyran-4-carboxylic acid | 4-Aminotetrahydro-2H-

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1COCCC1(C(=O)O)N
• IUPAC Name: 4-aminooxane-4-carboxylic acid
• InChIKey: DPDPQQHHTHKSRN-UHFFFAOYSA-N
• INCHI: 1S/C6H11NO3/c7-6(5(8)9)1-3-10-4-2-6/h1-4,7H2,(H,8,9)
• Isomeric SMILES: C1COCCC1(C(=O)O)N
• Alternate CAS: 217299-03-1
• Molecular Weight: 145.16
• Reaxy-Rn: 971962
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=971962&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Sugar acids and derivatives
          • Level6 Sugar amino acids and derivatives
            • Level7 Pyranoid amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Sugar acids and derivatives - Sugar amino acids and derivatives
• Direct Parent: Pyranoid amino acids and derivatives
• Alternative Parents: L-alpha-amino acids D-alpha-amino acids Oxanes Amino acids Oxacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Carboxylic acids Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Pyranoid amino acid - Alpha-amino acid - Alpha-amino acid or derivatives - L-alpha-amino acid - D-alpha-amino acid - Oxane - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Oxacycle - Organoheterocyclic compound - Amine - Organopnictogen compound - Organic nitrogen compound - Primary aliphatic amine - Organic oxide - Organonitrogen compound - Hydrocarbon derivative - Primary amine - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyranoid amino acids and derivatives. These are compounds containing a (hydro)pyran ring bearing unprotected amino and carboxylic acid functionalities.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 145.160 g/mol
• XLogP3: -3.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 145.074 Da
• Monoisotopic Mass: 145.074 Da
• Topological Polar Surface Area: 72.600 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 140.000
• 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: 1