1-methyl-1H-imidazol-5-yl acetate

• ChemBase ID: 303817
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: CC(=O)Oc1cncn1C
• Canonical SMILES: CC(=O)Oc1cncn1C
• InChI: InChI=1S/C6H8N2O2/c1-5(9)10-6-3-7-4-8(6)2/h3-4H,1-2H3
• InChIKey: SIRUGVGNKUZQOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-imidazol-5-yl acetate
• IUPAC Traditional name: 3-methylimidazol-4-yl acetate
• Synonyms: 1-Methylimidazole-5-carboxylic acid methyl ester; Methyl 1-methylimidazole-5-carboxylate; 1-甲基咪唑-5-羧酸甲酯

Database IDs

• CAS Number: 17289-20-2
• MDL Number: MFCD01567300

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.40758651
• LogD (pH = 7.4): -0.22846006
• Log P: -0.22499616
• Molar Refractivity: 34.2952 cm^3
• Polarizability: 13.395413 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 56-57°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%