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

• ChemBase ID: 61094
• Molecular Formular: C15H12ClN5
• Molecular Mass: 297.74228
• Monoisotopic Mass: 297.07812309
• SMILES: n12c(NC(=NC1c1ccc(cc1)Cl)N)nc1c2cccc1
• Canonical SMILES: Clc1ccc(cc1)C1N=C(N)Nc2n1c1ccccc1n2
• InChI: InChI=1S/C15H12ClN5/c16-10-7-5-9(6-8-10)13-19-14(17)20-15-18-11-3-1-2-4-12(11)21(13)15/h1-8,13H,(H3,17,18,19,20)
• InChIKey: FLPFDJSSMKHRMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-(4-chlorophenyl)-1,8,10,12-tetraazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,11-pentaen-11-amine; 13-(4-chlorophenyl)-1,8,10,12-tetraazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,11-pentaen-11-amine
• IUPAC Traditional name: 13-(4-chlorophenyl)-1,8,10,12-tetraazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,11-pentaen-11-amine; 13-(4-chlorophenyl)-1,8,10,12-tetraazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,11-pentaen-11-amine
• Synonyms: 4-(4-Chlorophenyl)-1,4-dihydro[1,3,5]triazino-[1,2-a]benzimidazol-2-amine; 4-(4-Chloro-phenyl)-1,4-dihydro-benzo[4,5]imidazo[1,2-a][1,3,5]triazin-2-ylamine

Database IDs

• CAS Number: 306288-55-1
• MDL Number: MFCD04150041
• PubChem SID: 162026835
• PubChem CID: 5742567

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1235392
• LogD (pH = 7.4): 3.579693
• Log P: 3.84797
• Molar Refractivity: 82.1401 cm^3
• Polarizability: 32.03692 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

Product Information

• Purity: 95%