1,2-bis(1H-1,3-benzodiazol-2-yl)ethane-1,2-diol

• ChemBase ID: 34307
• Molecular Formular: C16H14N4O2
• Molecular Mass: 294.30796
• Monoisotopic Mass: 294.11167571
• SMILES: c1ccc2[nH]c(nc2c1)C(C(c1nc2c([nH]1)cccc2)O)O
• Canonical SMILES: OC(C(c1nc2c([nH]1)cccc2)O)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H14N4O2/c21-13(15-17-9-5-1-2-6-10(9)18-15)14(22)16-19-11-7-3-4-8-12(11)20-16/h1-8,13-14,21-22H,(H,17,18)(H,19,20)
• InChIKey: ALWIRKFXMNFYBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-bis(1H-1,3-benzodiazol-2-yl)ethane-1,2-diol
• IUPAC Traditional name: 1,2-bis(1H-1,3-benzodiazol-2-yl)ethane-1,2-diol
• Synonyms: 1,2-Bis(1H-benzimidazol-2-yl)ethane-1,2-diol

Database IDs

• CAS Number: 3314-32-7
• MDL Number: MFCD00128421
• PubChem SID: 160997614
• PubChem CID: 250665

CALCULATED PROPERTIES

• Acid pKa: 10.720724
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.2763631
• LogD (pH = 7.4): 1.38141
• Log P: 1.383029
• Molar Refractivity: 79.7444 cm^3
• Polarizability: 33.48722 Å^3
• Polar Surface Area: 97.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false