2-(1H-imidazol-2-yl)-1H-imidazole

• ChemBase ID: 10656
• Molecular Formular: C6H6N4
• Molecular Mass: 134.13864
• Monoisotopic Mass: 134.05924621
• SMILES: c1nc([nH]c1)c1[nH]ccn1
• Canonical SMILES: c1cnc([nH]1)c1ncc[nH]1
• InChI: InChI=1S/C6H6N4/c1-2-8-5(7-1)6-9-3-4-10-6/h1-4H,(H,7,8)(H,9,10)
• InChIKey: AZUHIVLOSAPWDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-2-yl)-1H-imidazole
• IUPAC Traditional name: 2,2'-biimidazole
• Synonyms: 2,2'-Biimidazole

Database IDs

• CAS Number: 492-98-8
• MDL Number: MFCD00047014
• PubChem SID: 160973963
• PubChem CID: 101463

CALCULATED PROPERTIES

• Acid pKa: 10.984328
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.03396249
• LogD (pH = 7.4): 0.13575394
• Log P: 0.13862091
• Molar Refractivity: 57.0346 cm^3
• Polarizability: 13.562835 Å^3
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >350°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%