ethyl 5-amino-3-methylisoxazole-4-carboxylate - ≥97% , CAS No.25786-72-5

CAS: 25786-72-5 Cat. No.: E330590 Molecular Weight: 170.17 EC Number: 978-031-2

GRADE & PURITY ≥97%

Synonyms

5-Amino-3-methyl-isoxazole-4-carboxylic acid ethyl ester | SY065351 | Z90667557 | Ethyl 5-amino-3-methyl-4-isoxazolecarboxylate | EN300-13563 | ULIKRPZEQZFBPS-UHFFFAOYSA-N | HMS1620B10 | AKOS001121155 | DTXSID40351922 | F2124-0455 | STK772678 | W-202088 |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

5-Amino-3-methyl-isoxazole-4-carboxylic acid ethyl ester | SY065351 | Z90667557 | Ethyl 5-amino-3-methyl-4-isoxazolecarboxylate | EN300-13563 | ULIKRPZEQZFBPS-UHFFFAOYSA-N | HMS1620B10 | AKOS001121155 | DTXSID40351922 | F2124-0455 | STK772678 | W-202088 |

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488191216
• Canonical Smiles: CCOC(=O)C1=C(ON=C1C)N
• IUPAC Name: ethyl 5-amino-3-methyl-1,2-oxazole-4-carboxylate
• InChIKey: ULIKRPZEQZFBPS-UHFFFAOYSA-N
• INCHI: 1S/C7H10N2O3/c1-3-11-7(10)5-4(2)9-12-6(5)8/h3,8H2,1-2H3
• Isomeric SMILES: CCOC(=O)C1=C(ON=C1C)N
• Molecular Weight: 170.17
• Reaxy-Rn: 131420
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=131420&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Isoxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Isoxazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoxazoles
• Alternative Parents: Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Amino acids and derivatives Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Isoxazole - Vinylogous amide - Heteroaromatic compound - Amino acid or derivatives - Carboxylic acid ester - Oxacycle - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organopnictogen compound - Organic oxygen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as isoxazoles. These are heterocyclic organic compounds containing an isoxazole moiety, with a structure characterized by a five-member aromatic ring with one oxygen atom and one nitrogen atom at ring positions 1 and 2, respectively.
• 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: 170.170 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 170.069 Da
• Monoisotopic Mass: 170.069 Da
• Topological Polar Surface Area: 78.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 174.000
• 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