1-(5-acetyl-1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

• ChemBase ID: 292701
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: CC(=O)N1Cc2c(c(C(=O)C)ccc2)CC1
• Canonical SMILES: CC(=O)N1CCc2c(C1)cccc2C(=O)C
• InChI: InChI=1S/C13H15NO2/c1-9(15)12-5-3-4-11-8-14(10(2)16)7-6-13(11)12/h3-5H,6-8H2,1-2H3
• InChIKey: JAHPURCLSLXXIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-acetyl-1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-acetyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
• Synonyms: 1,1'-(3,4-Dihydroisoquinoline-2,5(1H)-diyl)diethanone

Database IDs

• CAS Number: 108825-20-3
• PubChem SID: 180678232
• PubChem CID: 70700994

CALCULATED PROPERTIES

• Acid pKa: 15.976063
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7390729
• LogD (pH = 7.4): 0.7390729
• Log P: 0.7390729
• Molar Refractivity: 62.5843 cm^3
• Polarizability: 23.74155 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%