3,5-dimethyl-1,3,4,7-tetraazatricyclo[7.4.0.02,6]trideca-2(6),4-dien-8-one

• ChemBase ID: 285883
• Molecular Formular: C11H16N4O
• Molecular Mass: 220.27094
• Monoisotopic Mass: 220.13241115
• SMILES: c12c(NC(=O)C3N1CCCC3)c(nn2C)C
• Canonical SMILES: O=C1Nc2c(C)nn(c2N2C1CCCC2)C
• InChI: InChI=1S/C11H16N4O/c1-7-9-11(14(2)13-7)15-6-4-3-5-8(15)10(16)12-9/h8H,3-6H2,1-2H3,(H,12,16)
• InChIKey: MGRMMQCLNLSOQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1,3,4,7-tetraazatricyclo[7.4.0.0^2,^6]trideca-2(6),4-dien-8-one
• IUPAC Traditional name: 3,5-dimethyl-1,3,4,7-tetraazatricyclo[7.4.0.0^2,^6]trideca-2(6),4-dien-8-one
• Synonyms: 3,5-dimethyl-1,3,4,7-tetraazatricyclo[7.4.0.0^{2,6}]trideca-2(6),4-dien-8-one

Database IDs

• MDL Number: MFCD21602655
• PubChem SID: 180671414
• PubChem CID: 73994781

CALCULATED PROPERTIES

• Acid pKa: 11.110573
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7267242
• LogD (pH = 7.4): 0.731036
• Log P: 0.73117274
• Molar Refractivity: 73.426 cm^3
• Polarizability: 22.614052 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.619

Product Information

• Purity: 95%