2,9-diazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-one

• ChemBase ID: 247546
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: N12c3c(NC(=O)CC1CCC2)cccc3
• Canonical SMILES: O=C1Nc2ccccc2N2C(C1)CCC2
• InChI: InChI=1S/C12H14N2O/c15-12-8-9-4-3-7-14(9)11-6-2-1-5-10(11)13-12/h1-2,5-6,9H,3-4,7-8H2,(H,13,15)
• InChIKey: HLSMUBIYKJJRJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,9-diazatricyclo[8.4.0.0^2,^6]tetradeca-1(10),11,13-trien-8-one
• IUPAC Traditional name: 2,9-diazatricyclo[8.4.0.0^2,^6]tetradeca-1(10),11,13-trien-8-one
• Synonyms: 2,9-diazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),11,13-trien-8-one

Database IDs

• MDL Number: MFCD21840711
• PubChem SID: 164303456
• PubChem CID: 20651251

CALCULATED PROPERTIES

• Acid pKa: 13.793614
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7217885
• LogD (pH = 7.4): 1.722892
• Log P: 1.7229064
• Molar Refractivity: 60.7011 cm^3
• Polarizability: 22.253782 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 1.268

Product Information

• Purity: 95%