methyl 2-[(2H3)-1H-imidazol-1-yl]acetate

• ChemBase ID: 173641
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: c1cn(cn1)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-[(^2H₃)-1H-imidazol-1-yl]acetate
• IUPAC Traditional name: methyl 2-[(^2H₃)imidazol-1-yl]acetate
• Synonyms: Methyl Imidazol-1-yl-acetate-d3

Database IDs

• CAS Number: 1185134-32-0
• PubChem SID: 164229551
• PubChem CID: 45039824

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: 13.500883 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Off-White Solid