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

• ChemBase ID: 266823
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: N1(C(=O)CO)Cc2c(CC1)cccc2
• Canonical SMILES: OCC(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C11H13NO2/c13-8-11(14)12-6-5-9-3-1-2-4-10(9)7-12/h1-4,13H,5-8H2
• InChIKey: GAWPDYDIDUAIGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
• Synonyms: 2-hydroxy-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

Database IDs

• MDL Number: MFCD08442769
• PubChem SID: 164322733
• PubChem CID: 16769566

CALCULATED PROPERTIES

• Acid pKa: 13.631211
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.36417738
• LogD (pH = 7.4): 0.36417714
• Log P: 0.36417738
• Molar Refractivity: 53.8837 cm^3
• Polarizability: 20.629154 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 0.855

Product Information

• Purity: 95%