2-(1H-1,3-benzodiazol-2-ylmethyl)-1H-1,3-benzodiazole

• ChemBase ID: 229095
• Molecular Formular: C15H12N4
• Molecular Mass: 248.28258
• Monoisotopic Mass: 248.1061964
• SMILES: c1(nc2c([nH]1)cccc2)Cc1nc2c([nH]1)cccc2
• Canonical SMILES: c1ccc2c(c1)[nH]c(n2)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C15H12N4/c1-2-6-11-10(5-1)16-14(17-11)9-15-18-12-7-3-4-8-13(12)19-15/h1-8H,9H2,(H,16,17)(H,18,19)
• InChIKey: VPJBLVPIUUNPLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-ylmethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-ylmethyl)-1H-1,3-benzodiazole
• Synonyms: 2-(1H-benzimidazol-2-ylmethyl)-1H-benzimidazole

Database IDs

• CAS Number: 5999-14-4
• MDL Number: MFCD00085631
• PubChem SID: 164285005
• PubChem CID: 260968

CALCULATED PROPERTIES

• Acid pKa: 11.475114
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.352448
• LogD (pH = 7.4): 2.8695922
• Log P: 2.8807116
• Molar Refractivity: 72.5188 cm^3
• Polarizability: 30.41969 Å^3
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): 2.825

Product Information

• Purity: 95%