1-(8-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

• ChemBase ID: 159477
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: c1cc(c2c(c1)CCN(C2)C(=O)C)O
• Canonical SMILES: CC(=O)N1CCc2c(C1)c(O)ccc2
• InChI: InChI=1S/C11H13NO2/c1-8(13)12-6-5-9-3-2-4-11(14)10(9)7-12/h2-4,14H,5-7H2,1H3
• InChIKey: OJWXEAAIIQCQFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(8-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(8-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
• Synonyms: 1-(3,4-Dihydro-8-hydroxy-2(1H)-isoquinolinyl)-ethanone; 2-Acetyl-1,2,3,4-tetrahydro-8-isoquinolinol

Database IDs

• CAS Number: 140865-97-0
• PubChem SID: 162253612
• PubChem CID: 53413998

CALCULATED PROPERTIES

• Acid pKa: 9.152965
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.877764
• LogD (pH = 7.4): 0.8703037
• Log P: 0.8778601
• Molar Refractivity: 54.1624 cm^3
• Polarizability: 20.61344 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane
• Apperance: Off-white Solid

DETAILS

Toronto Research Chemicals - A188505

Used in the synthesis of tetrahydroisoquinoline derivatives.