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

• ChemBase ID: 33179
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: n1cn(cc1)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1cncc1
• InChI: InChI=1S/C6H8N2O2/c1-10-6(9)4-8-3-2-7-5-8/h2-3,5H,4H2,1H3
• InChIKey: MENQOXBTQWXPJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 25023-22-7
• MDL Number: MFCD11183411
• PubChem SID: 160996486
• PubChem CID: 557332

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.82033056
• LogD (pH = 7.4): -0.35601982
• Log P: -0.29767078
• Molar Refractivity: 34.7632 cm^3
• Polarizability: 13.484367 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false