2-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-1H-1,3-benzodiazole

• ChemBase ID: 56129
• Molecular Formular: C16H14N4
• Molecular Mass: 262.30916
• Monoisotopic Mass: 262.12184647
• SMILES: C(Cc1nc2c([nH]1)cccc2)c1nc2ccccc2[nH]1
• Canonical SMILES: c1ccc2c(c1)[nH]c(n2)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H14N4/c1-2-6-12-11(5-1)17-15(18-12)9-10-16-19-13-7-3-4-8-14(13)20-16/h1-8H,9-10H2,(H,17,18)(H,19,20)
• InChIKey: IXEHZMUOBBZTNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-1H-1,3-benzodiazole
• Synonyms: 2,2'-Ethane-1,2-diylbis-1H-benzimidazole

Database IDs

• CAS Number: 3575-07-3
• MDL Number: MFCD00087492
• PubChem SID: 162060892
• PubChem CID: 254320

CALCULATED PROPERTIES

• Acid pKa: 12.194631
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5565387
• LogD (pH = 7.4): 2.7708838
• Log P: 2.813346
• Molar Refractivity: 77.068 cm^3
• Polarizability: 32.18356 Å^3
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false