ethyl 3-(1H-imidazol-1-yl)propanoate

• ChemBase ID: 34500
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: n1cn(cc1)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCn1cncc1
• InChI: InChI=1S/C8H12N2O2/c1-2-12-8(11)3-5-10-6-4-9-7-10/h4,6-7H,2-3,5H2,1H3
• InChIKey: KKKUPBGJXHDOFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(1H-imidazol-1-yl)propanoate
• IUPAC Traditional name: ethyl 3-(imidazol-1-yl)propanoate
• Synonyms: Ethyl 3-(1H-imidazol-1-yl)propanoate

Database IDs

• MDL Number: MFCD11651178
• PubChem SID: 160997807
• PubChem CID: 11845203

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.23626745
• LogD (pH = 7.4): 0.2279706
• Log P: 0.2961499
• Molar Refractivity: 44.2112 cm^3
• Polarizability: 17.141275 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