ethyl 3-(2-methyl-1H-imidazol-1-yl)propanoate

• ChemBase ID: 42341
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: n1(c(ncc1)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCn1ccnc1C
• InChI: InChI=1S/C9H14N2O2/c1-3-13-9(12)4-6-11-7-5-10-8(11)2/h5,7H,3-4,6H2,1-2H3
• InChIKey: ZWDNBRFFSIJPGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(2-methyl-1H-imidazol-1-yl)propanoate
• IUPAC Traditional name: ethyl 3-(2-methylimidazol-1-yl)propanoate
• Synonyms: Ethyl 3-(2-methyl-1H-imidazol-1-yl)propanoate

Database IDs

• CAS Number: 18999-48-9
• MDL Number: MFCD02602292
• PubChem SID: 162047104
• PubChem CID: 2764366

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.59321916
• LogD (pH = 7.4): 0.17561089
• Log P: 0.41921464
• Molar Refractivity: 48.6519 cm^3
• Polarizability: 18.899017 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 °C; 62°C
• Boiling Point: 125°C/0.4mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%