6-(2-hydroxyethoxy)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 267249
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: N1c2c(cc(cc2)OCCO)CCC1=O
• Canonical SMILES: OCCOc1ccc2c(c1)CCC(=O)N2
• InChI: InChI=1S/C11H13NO3/c13-5-6-15-9-2-3-10-8(7-9)1-4-11(14)12-10/h2-3,7,13H,1,4-6H2,(H,12,14)
• InChIKey: GCSDRJJJTFBDLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-hydroxyethoxy)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 6-(2-hydroxyethoxy)-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 6-(2-hydroxyethoxy)-1,2,3,4-tetrahydroquinolin-2-one

Database IDs

• MDL Number: MFCD12186930
• PubChem SID: 164323159
• PubChem CID: 13392137

CALCULATED PROPERTIES

• Acid pKa: 14.329253
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6688456
• LogD (pH = 7.4): 0.66884553
• Log P: 0.6688456
• Molar Refractivity: 56.9414 cm^3
• Polarizability: 21.315851 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 0.498

Product Information

• Purity: 95%