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

• ChemBase ID: 61100
• Molecular Formular: C13H11N5O
• Molecular Mass: 253.25934
• Monoisotopic Mass: 253.09636
• SMILES: n12c(NC(=NC1c1occc1)N)nc1c2cccc1
• Canonical SMILES: NC1=NC(n2c(N1)nc1c2cccc1)c1ccco1
• InChI: InChI=1S/C13H11N5O/c14-12-16-11(10-6-3-7-19-10)18-9-5-2-1-4-8(9)15-13(18)17-12/h1-7,11H,(H3,14,15,16,17)
• InChIKey: SZVHEKCVJYJHNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04196539
• PubChem SID: 162026841
• PubChem CID: 5998437

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7876765
• LogD (pH = 7.4): 2.1347263
• Log P: 2.304172
• Molar Refractivity: 69.7262 cm^3
• Polarizability: 27.041098 Å^3
• Polar Surface Area: 81.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false