3,5-dimethyl-1,3,4,7-tetraazatricyclo[7.3.0.02,6]dodeca-2(6),4-dien-8-one

• ChemBase ID: 285888
• Molecular Formular: C10H14N4O
• Molecular Mass: 206.24436
• Monoisotopic Mass: 206.11676109
• SMILES: c12c(NC(=O)C3N1CCC3)c(nn2C)C
• Canonical SMILES: O=C1Nc2c(C)nn(c2N2C1CCC2)C
• InChI: InChI=1S/C10H14N4O/c1-6-8-10(13(2)12-6)14-5-3-4-7(14)9(15)11-8/h7H,3-5H2,1-2H3,(H,11,15)
• InChIKey: BYRJKLPONPGCMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1,3,4,7-tetraazatricyclo[7.3.0.0^2,^6]dodeca-2(6),4-dien-8-one
• IUPAC Traditional name: 3,5-dimethyl-1,3,4,7-tetraazatricyclo[7.3.0.0^2,^6]dodeca-2(6),4-dien-8-one
• Synonyms: 3,5-dimethyl-1,3,4,7-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4-dien-8-one

Database IDs

• MDL Number: MFCD21602657
• PubChem SID: 180671419
• PubChem CID: 73994783

CALCULATED PROPERTIES

• Acid pKa: 11.110547
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.28215566
• LogD (pH = 7.4): 0.2864673
• Log P: 0.28660405
• Molar Refractivity: 68.825 cm^3
• Polarizability: 20.782677 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.06

Product Information

• Purity: 95%