13-(3-bromophenyl)-1,8,10,12-tetraazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,11-pentaen-11-amine

• ChemBase ID: 61092
• Molecular Formular: C15H12BrN5
• Molecular Mass: 342.19328
• Monoisotopic Mass: 341.02760741
• SMILES: n12c(NC(=NC1c1cc(Br)ccc1)N)nc1c2cccc1
• Canonical SMILES: NC1=NC(n2c(N1)nc1c2cccc1)c1cccc(c1)Br
• InChI: InChI=1S/C15H12BrN5/c16-10-5-3-4-9(8-10)13-19-14(17)20-15-18-11-6-1-2-7-12(11)21(13)15/h1-8,13H,(H3,17,18,19,20)
• InChIKey: FAMVHKXJMQXQBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-(3-bromophenyl)-1,8,10,12-tetraazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,11-pentaen-11-amine
• IUPAC Traditional name: 13-(3-bromophenyl)-1,8,10,12-tetraazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,11-pentaen-11-amine
• Synonyms: 4-(3-Bromophenyl)-1,4-dihydro[1,3,5]triazino-[1,2-a]benzimidazol-2-amine

Database IDs

• MDL Number: MFCD02699601
• PubChem SID: 162026833
• PubChem CID: 5968370

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3895707
• LogD (pH = 7.4): 3.7978227
• Log P: 4.012678
• Molar Refractivity: 84.9581 cm^3
• Polarizability: 32.873325 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false