ethyl 2-(3-aminooxetan-3-yl)acetate hemioxalate - ≥97% , CAS No.1523618-27-0

CAS: 1523618-27-0 Cat. No.: E629574 PubChem CID: 91663844

GRADE & PURITY ≥97%

Synonyms

ethyl 2-(3-aminooxetan-3-yl)acetate hemioxalate | 1523618-27-0 | ethyl 2-(3-aminooxetan-3-yl)acetate | oxalic acid | Ethyl2-(3-aminooxetan-3-yl)acetatehemioxalate | AMY34094 | YKC61827 | MFCD27986902 | AKOS037643725 | SB10797 | SB74541 | AS-33842 | A93503

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

ethyl 2-(3-aminooxetan-3-yl)acetate hemioxalate | 1523618-27-0 | ethyl 2-(3-aminooxetan-3-yl)acetate | oxalic acid | Ethyl2-(3-aminooxetan-3-yl)acetatehemioxalate | AMY34094 | YKC61827 | MFCD27986902 | AKOS037643725 | SB10797 | SB74541 | AS-33842 | A93503

Specifications & Purity

≥97%

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

≥97%

Names and Identifiers

• Canonical Smiles: CCOC(=O)CC1(COC1)N.CCOC(=O)CC1(COC1)N.C(=O)(C(=O)O)O
• IUPAC Name: ethyl 2-(3-aminooxetan-3-yl)acetate;oxalic acid
• InChIKey: QJUWQJRTMRXSBQ-UHFFFAOYSA-N
• INCHI: 1S/2C7H13NO3.C2H2O4/c2*1-2-11-6(9)3-7(8)4-10-5-7;3-1(4)2(5)6/h2*2-5,8H2,1H3;(H,3,4)(H,5,6)
• Isomeric SMILES: CCOC(=O)CC1(COC1)N.CCOC(=O)CC1(COC1)N.C(=O)(C(=O)O)O
• PubChem CID: 91663844

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 Beta amino acids and derivatives

• 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
• Direct Parent: Beta amino acids and derivatives
• Alternative Parents: Dicarboxylic acids and derivatives Oxetanes Carboxylic acid esters Oxacyclic compounds Dialkyl ethers Carboxylic acids Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Beta amino acid or derivatives - Dicarboxylic acid or derivatives - Carboxylic acid ester - Oxetane - Carboxylic acid - Dialkyl ether - Ether - Organoheterocyclic compound - Oxacycle - Organonitrogen compound - Primary aliphatic amine - Organic nitrogen compound - Organic oxide - Amine - Organooxygen compound - Hydrocarbon derivative - Primary amine - Carbonyl group - Organic oxygen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta 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

• Molecular Weight: 408.400 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 9
• Exact Mass: 408.174 Da
• Monoisotopic Mass: 408.174 Da
• Topological Polar Surface Area: 198.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 225.000
• 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: 3

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