3-(trimethoxymethyl)-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 249697
• Molecular Formular: C13H15NO4
• Molecular Mass: 249.2625
• Monoisotopic Mass: 249.10010797
• SMILES: c1([nH]c(=O)c2c(c1)cccc2)C(OC)(OC)OC
• Canonical SMILES: COC(c1cc2ccccc2c(=O)[nH]1)(OC)OC
• InChI: InChI=1S/C13H15NO4/c1-16-13(17-2,18-3)11-8-9-6-4-5-7-10(9)12(15)14-11/h4-8H,1-3H3,(H,14,15)
• InChIKey: NQBRJQFNQDAFOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trimethoxymethyl)-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 3-(trimethoxymethyl)-2H-isoquinolin-1-one
• Synonyms: 3-(trimethoxymethyl)isoquinolin-1(2H)-one

Database IDs

• MDL Number: MFCD07310895
• PubChem SID: 164305607
• PubChem CID: 4962603

CALCULATED PROPERTIES

• Acid pKa: 10.842992
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6627898
• LogD (pH = 7.4): 1.6626529
• Log P: 1.6627916
• Molar Refractivity: 68.4319 cm^3
• Polarizability: 25.416664 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 0.046

Product Information

• Purity: 95%