2-[2-(5-amino-1H-1,3-benzodiazol-2-yl)phenyl]-1H-1,3-benzodiazol-5-amine

• ChemBase ID: 153255
• Molecular Formular: C20H16N6
• Molecular Mass: 340.38124
• Monoisotopic Mass: 340.14364454
• SMILES: c1ccc(c(c1)c1[nH]c2ccc(cc2n1)N)c1[nH]c2ccc(cc2n1)N
• Canonical SMILES: Nc1ccc2c(c1)nc([nH]2)c1ccccc1c1nc2c([nH]1)ccc(c2)N
• InChI: InChI=1S/C20H16N6/c21-11-5-7-15-17(9-11)25-19(23-15)13-3-1-2-4-14(13)20-24-16-8-6-12(22)10-18(16)26-20/h1-10H,21-22H2,(H,23,25)(H,24,26)
• InChIKey: ZJSIITUXTQETKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(5-amino-1H-1,3-benzodiazol-2-yl)phenyl]-1H-1,3-benzodiazol-5-amine
• IUPAC Traditional name: 2-[2-(5-amino-1H-1,3-benzodiazol-2-yl)phenyl]-1H-1,3-benzodiazol-5-amine
• Synonyms: 2,2′-(1,2-phenylene)bis(1H-benzo[d]imidazol-5-amine); 2,2′-benzene-1,2-diylbis(1H-benzimidazol-5-amine); 2,2′-benzene-1,2-diylbis(1H-benzimidazol-6-amine); 2-[2-(6-amino-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazol-5-amine; 2002-G12

Database IDs

• CAS Number: 313666-93-2
• MDL Number: MFCD00689588
• PubChem SID: 162247394
• PubChem CID: 767318

CALCULATED PROPERTIES

• Acid pKa: 11.931279
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.2023373
• LogD (pH = 7.4): 2.843366
• Log P: 2.937451
• Molar Refractivity: 123.483 cm^3
• Polarizability: 41.922863 Å^3
• Polar Surface Area: 109.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: ≥15 mg/mL
• Apperance: white to tan powder

Safety Information

• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C20H16N6

DETAILS

Sigma Aldrich - SML0114

Biochem/physiol Actions
2002-G12 binds Aβ peptide and was shown to inhibit Aβ42-induced killing of PC12 cells.