2-(furan-2-yl)-4,5-dihydro-1H-imidazole

• ChemBase ID: 16389
• Molecular Formular: C7H8N2O
• Molecular Mass: 136.15122
• Monoisotopic Mass: 136.06366289
• SMILES: c1(C2=NCCN2)ccco1
• Canonical SMILES: C1CN=C(N1)c1ccco1
• InChI: InChI=1S/C7H8N2O/c1-2-6(10-5-1)7-8-3-4-9-7/h1-2,5H,3-4H2,(H,8,9)
• InChIKey: IOTMYJAUZMRWCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-4,5-dihydro-1H-imidazole
• IUPAC Traditional name: 2-(furan-2-yl)-4,5-dihydro-1H-imidazole
• Synonyms: 2-Furan-2-yl-4,5-dihydro-1H-imidazole

Database IDs

• MDL Number: MFCD02731093
• PubChem SID: 160979696
• PubChem CID: 840808

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.06458164
• LogD (pH = 7.4): 0.28013897
• Log P: 0.28372145
• Molar Refractivity: 37.4088 cm^3
• Polarizability: 13.859 Å^3
• Polar Surface Area: 37.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false