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

• ChemBase ID: 57531
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: n1(cncc1)C(C(=O)OCC)CC
• Canonical SMILES: CCOC(=O)C(n1cncc1)CC
• InChI: InChI=1S/C9H14N2O2/c1-3-8(9(12)13-4-2)11-6-5-10-7-11/h5-8H,3-4H2,1-2H3
• InChIKey: RHAAIBCLVLGQBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09473482
• PubChem SID: 162062294
• PubChem CID: 21153160

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6317457
• LogD (pH = 7.4): 1.0954067
• Log P: 1.1504238
• Molar Refractivity: 48.5297 cm^3
• Polarizability: 18.97314 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false