2,5,7-triazatricyclo[6.4.0.02,6]dodeca-1(12),6,8,10-tetraene

• ChemBase ID: 14744
• Molecular Formular: C9H9N3
• Molecular Mass: 159.18786
• Monoisotopic Mass: 159.0796473
• SMILES: n12c3c(nc1NCC2)cccc3
• Canonical SMILES: c1ccc2c(c1)n1CCNc1n2
• InChI: InChI=1S/C9H9N3/c1-2-4-8-7(3-1)11-9-10-5-6-12(8)9/h1-4H,5-6H2,(H,10,11)
• InChIKey: DSOYHAWYIJNVGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5,7-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),6,8,10-tetraene; 2,5,7-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),6,8,10-tetraene
• IUPAC Traditional name: 2,5,7-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),6,8,10-tetraene; 2,5,7-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),6,8,10-tetraene
• Synonyms: 2,3-Dihydro-1H-benzo[d]imidazo[1,2-a]imidazole; 2,3-dihydro-1H-imidazo[1,2-a]benzimidazole

Database IDs

• CAS Number: 24134-26-7
• MDL Number: MFCD00805823
• PubChem SID: 160978051
• PubChem CID: 5403481

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3966987
• LogD (pH = 7.4): 1.378462
• Log P: 1.4686832
• Molar Refractivity: 47.5633 cm^3
• Polarizability: 18.67001 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 206°C
• Partition Coefficient: 1.34
• Hydrophobicity(logP): 1.988

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%