1-(1-methyl-1H-imidazol-2-yl)propan-1-one

• ChemBase ID: 243619
• Molecular Formular: C7H10N2O
• Molecular Mass: 138.1671
• Monoisotopic Mass: 138.07931295
• SMILES: c1(n(ccn1)C)C(=O)CC
• Canonical SMILES: CCC(=O)c1nccn1C
• InChI: InChI=1S/C7H10N2O/c1-3-6(10)7-8-4-5-9(7)2/h4-5H,3H2,1-2H3
• InChIKey: TZGBXWXLIIWHSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methyl-1H-imidazol-2-yl)propan-1-one
• IUPAC Traditional name: 1-(1-methylimidazol-2-yl)propan-1-one
• Synonyms: 1-(1-methyl-1H-imidazol-2-yl)propan-1-one

Database IDs

• MDL Number: MFCD19595937
• PubChem SID: 164299529
• PubChem CID: 60660029

CALCULATED PROPERTIES

• Acid pKa: 15.988432
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.696961
• LogD (pH = 7.4): 0.7139582
• Log P: 0.7141801
• Molar Refractivity: 38.4164 cm^3
• Polarizability: 14.498484 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.712

Product Information

• Purity: 95%