ethyl 2-(1H-imidazol-1-yl)acetate

• ChemBase ID: 57819
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: c1n(ccn1)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cn1cncc1
• InChI: InChI=1S/C7H10N2O2/c1-2-11-7(10)5-9-4-3-8-6-9/h3-4,6H,2,5H2,1H3
• InChIKey: OITZNDMCFHYWLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(1H-imidazol-1-yl)acetate
• IUPAC Traditional name: ethyl 2-(imidazol-1-yl)acetate
• Synonyms: Ethyl 1H-imidazol-1-ylacetate; ethyl 2-(1H-imidazol-1-yl)acetate

Database IDs

• CAS Number: 17450-34-9
• MDL Number: MFCD05149485
• PubChem SID: 162062582
• PubChem CID: 3798501

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.46352246
• LogD (pH = 7.4): 7.882919E-4
• Log P: 0.059137177
• Molar Refractivity: 39.5118 cm^3
• Polarizability: 15.310647 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.288

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%