4-(2H-1,3-benzodioxol-5-yl)-1H-imidazole

• ChemBase ID: 76113
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: [nH]1cc(c2cc3c(cc2)OCO3)nc1
• Canonical SMILES: c1[nH]cc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C10H8N2O2/c1-2-9-10(14-6-13-9)3-7(1)8-4-11-5-12-8/h1-5H,6H2,(H,11,12)
• InChIKey: LTACKSBIELGDGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2H-1,3-benzodioxol-5-yl)-1H-imidazole
• IUPAC Traditional name: 4-(2H-1,3-benzodioxol-5-yl)-1H-imidazole
• Synonyms: 4-(1,3-Benzodioxol-5-yl)-1H-imidazole

Database IDs

• CAS Number: 53848-04-7
• MDL Number: MFCD08669178
• PubChem SID: 162041028
• PubChem CID: 16740675

CALCULATED PROPERTIES

• Acid pKa: 13.712377
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.037383
• LogD (pH = 7.4): 1.497976
• Log P: 1.5110849
• Molar Refractivity: 49.5439 cm^3
• Polarizability: 20.550964 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant