2-(1H-1,3-benzodiazol-5-yl)-1H-1,3-benzodiazol-5-amine

• ChemBase ID: 13100
• Molecular Formular: C14H11N5
• Molecular Mass: 249.27064
• Monoisotopic Mass: 249.10144538
• SMILES: c1cc2c(cc1c1nc3c([nH]1)ccc(c3)N)nc[nH]2
• Canonical SMILES: Nc1ccc2c(c1)nc([nH]2)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C14H11N5/c15-9-2-4-11-13(6-9)19-14(18-11)8-1-3-10-12(5-8)17-7-16-10/h1-7H,15H2,(H,16,17)(H,18,19)
• InChIKey: YHHKGFJFZFCHMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-5-yl)-1H-1,3-benzodiazol-5-amine
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-5-yl)-1H-1,3-benzodiazol-5-amine
• Synonyms: 1H,1'H-[2,5']Bibenzoimidazolyl-5-ylamine

Database IDs

• MDL Number: MFCD02856452
• PubChem SID: 160976407
• PubChem CID: 846185

CALCULATED PROPERTIES

• Acid pKa: 11.844657
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.5265241
• LogD (pH = 7.4): 1.6757456
• Log P: 1.7416065
• Molar Refractivity: 83.681 cm^3
• Polarizability: 30.467237 Å^3
• Polar Surface Area: 83.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false