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

• ChemBase ID: 13101
• Molecular Formular: C15H13N5
• Molecular Mass: 263.29722
• Monoisotopic Mass: 263.11709544
• SMILES: c1(ccc2c(c1)nc([nH]2)C)c1nc2c([nH]1)ccc(c2)N
• Canonical SMILES: Nc1ccc2c(c1)nc([nH]2)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C15H13N5/c1-8-17-11-4-2-9(6-13(11)18-8)15-19-12-5-3-10(16)7-14(12)20-15/h2-7H,16H2,1H3,(H,17,18)(H,19,20)
• InChIKey: IKRLPAYIOFBMEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04035004
• PubChem SID: 160976408
• PubChem CID: 846186

CALCULATED PROPERTIES

• Acid pKa: 12.110696
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.30843204
• LogD (pH = 7.4): 1.7842968
• Log P: 1.8646712
• Molar Refractivity: 88.1217 cm^3
• Polarizability: 32.22943 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