5-(1-methyl-1H-imidazol-2-yl)-1,3-oxazole

• ChemBase ID: 798993
• Molecular Formular: C7H7N3O
• Molecular Mass: 149.14998
• Monoisotopic Mass: 149.05891186
• SMILES: o1cncc1c1n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1cnco1
• InChI: InChI=1S/C7H7N3O/c1-10-3-2-9-7(10)6-4-8-5-11-6/h2-5H,1H3
• InChIKey: RDVIQCGECBBHNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-methyl-1H-imidazol-2-yl)-1,3-oxazole
• IUPAC Traditional name: 5-(1-methylimidazol-2-yl)-1,3-oxazole
• Synonyms: 5-(1-methyl-1H-imidazol-2-yl)oxazole

Database IDs

• CAS Number: 681135-49-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.090176284
• LogD (pH = 7.4): -0.035636332
• Log P: -0.034885384
• Molar Refractivity: 49.598 cm^3
• Polarizability: 15.1783495 Å^3
• Polar Surface Area: 43.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%