1-Amino-4-oxocyclohexanecarboxylic acid ethylene ketal - ≥95% , CAS No.54621-18-0

CAS: 54621-18-0 Cat. No.: A170915 Molecular Weight: 201.22 EC Number: 686-994-2

GRADE & PURITY ≥95%

Synonyms

BBL103784 | EN300-312393 | FT-0678224 | HIIFALCQUKTUHB-UHFFFAOYSA-N | 8-Amino-1,4-dioxa-spiro[4.5]decane-8-carboxylic acid | 8-amino-1,4-dioxaspiro[4.5]decane-8-carboxylic Acid | DTXSID60426742 | 8-Amino-1,4-dioxaspiro[4.5]decane-8-carboxylicacid | 1-Amin

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

BBL103784 | EN300-312393 | FT-0678224 | HIIFALCQUKTUHB-UHFFFAOYSA-N | 8-Amino-1, 4-dioxa-spiro[4.5]decane-8-carboxylic acid | 8-amino-1, 4-dioxaspiro[4.5]decane-8-carboxylic Acid | DTXSID60426742 | 8-Amino-1, 4-dioxaspiro[4.5]decane-8-carboxylicacid | 1-Amin

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CC2(CCC1(C(=O)O)N)OCCO2
• IUPAC Name: 8-amino-1,4-dioxaspiro[4.5]decane-8-carboxylic acid
• InChIKey: HIIFALCQUKTUHB-UHFFFAOYSA-N
• INCHI: 1S/C9H15NO4/c10-8(7(11)12)1-3-9(4-2-8)13-5-6-14-9/h1-6,10H2,(H,11,12)
• Isomeric SMILES: C1CC2(CCC1(C(=O)O)N)OCCO2
• WGK Germany: 1
• Molecular Weight: 201.22
• Reaxy-Rn: 1373325
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1373325&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acids
              • Level8 L-alpha-amino acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives - Alpha amino acids
• Direct Parent: L-alpha-amino acids
• Alternative Parents: D-alpha-amino acids Ketals 1,3-dioxolanes Carboxylic acid salts Amino acids Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organic zwitterions Organic salts Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: L-alpha-amino acid - D-alpha-amino acid - Ketal - Meta-dioxolane - Carboxylic acid salt - Amino acid - Acetal - Carboxylic acid - Monocarboxylic acid or derivatives - Oxacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic salt - Organic zwitterion - Primary amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Primary aliphatic amine - Organic oxide - Organopnictogen compound - Carbonyl group - Amine - Organic oxygen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
• 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

• Melt Point(°C): 277℃
• Molecular Weight: 201.220 g/mol
• XLogP3: -2.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 201.1 Da
• Monoisotopic Mass: 201.1 Da
• Topological Polar Surface Area: 81.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 237.000
• 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