Name: ethyl 2-(1H-imidazol-2-yl)acetate - ≥97% , CAS No.791569-71-6
Brand: Aladdin Scientific
SKU: E638374
Availability: InStock

Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Clase	Azoles
Subclass	Imidazoles
Intermediate Tree Nodes	Substituted imidazoles
Direct Parent	Imidazolyl carboxylic acids and derivatives
Alternative Parents	Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Imidazolyl carboxylic acid derivative - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic heteromonocyclic compound
Descripción	This compound belongs to the class of organic compounds known as imidazolyl carboxylic acids and derivatives. These are organic compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an imidazole ring.
External Descriptors	Not available
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

Estructura 3D

Certificados (CoA, COO, BSE/TSE y tabla de análisis)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Propiedades químicas y físicas

Peso molecular	154.170 g/mol
XLogP3	0.300
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	154.074 Da
Monoisotopic Mass	154.074 Da
Topological Polar Surface Area	55.000 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	138.000
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

Calculadoras de soluciones

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Reseñas

Sonrisas canónicas	CCOC(=O)CC1=NC=CN1
IUPAC Name	ethyl 2-(1H-imidazol-2-yl)acetate
InChIKey	KLCOGRIYZVTKIY-UHFFFAOYSA-N
INCHI	1S/C7H10N2O2/c1-2-11-7(10)5-6-8-3-4-9-6/h3-4H,2,5H2,1H3,(H,8,9)
Isómeros SMILES	CCOC(=O)CC1=NC=CN1
CAS alternativo	791569-71-6
PubChem CID	21264565
Peso molecular	154.17

ethyl 2-(1H-imidazol-2-yl)acetate - ≥97% , CAS No.791569-71-6

Specifications