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

• ChemBase ID: 266820
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: N1(c2c(CCC1)cccc2)C(=O)CO
• Canonical SMILES: OCC(=O)N1CCCc2c1cccc2
• InChI: InChI=1S/C11H13NO2/c13-8-11(14)12-7-3-5-9-4-1-2-6-10(9)12/h1-2,4,6,13H,3,5,7-8H2
• InChIKey: ROLQWEMPXBHKHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08442900
• PubChem SID: 164322730
• PubChem CID: 12874678

CALCULATED PROPERTIES

• Acid pKa: 13.530069
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.74223137
• LogD (pH = 7.4): 0.7422311
• Log P: 0.74223137
• Molar Refractivity: 53.6497 cm^3
• Polarizability: 20.619719 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 1.447

Product Information

• Purity: 95%