1,3-bis(1,2,3,4-tetrahydroisoquinolin-2-yl)propane-1,3-dione

• ChemBase ID: 229173
• Molecular Formular: C21H22N2O2
• Molecular Mass: 334.41158
• Monoisotopic Mass: 334.16812795
• SMILES: N1(C(=O)CC(=O)N2Cc3c(CC2)cccc3)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CC(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H22N2O2/c24-20(22-11-9-16-5-1-3-7-18(16)14-22)13-21(25)23-12-10-17-6-2-4-8-19(17)15-23/h1-8H,9-15H2
• InChIKey: WADSRGWSNLQNNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(1,2,3,4-tetrahydroisoquinolin-2-yl)propane-1,3-dione
• IUPAC Traditional name: 1,3-bis(3,4-dihydro-1H-isoquinolin-2-yl)propane-1,3-dione
• Synonyms: 1,3-Bis-(3,4-dihydro-1H-isoquinolin-2-yl)-propane-1,3-dione

Database IDs

• MDL Number: MFCD03965286
• PubChem SID: 164285083
• PubChem CID: 3497103

CALCULATED PROPERTIES

• Acid pKa: 12.572773
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.478425
• LogD (pH = 7.4): 2.4784222
• Log P: 2.478425
• Molar Refractivity: 98.0634 cm^3
• Polarizability: 37.446663 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.363

Product Information

• Purity: 95%