6-ethoxy-3-{[(3-hydroxypropyl)amino]methyl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 12907
• Molecular Formular: C15H20N2O3
• Molecular Mass: 276.3309
• Monoisotopic Mass: 276.14739251
• SMILES: c1cc2c(cc1OCC)cc(c(=O)[nH]2)CNCCCO
• Canonical SMILES: OCCCNCc1cc2cc(OCC)ccc2[nH]c1=O
• InChI: InChI=1S/C15H20N2O3/c1-2-20-13-4-5-14-11(9-13)8-12(15(19)17-14)10-16-6-3-7-18/h4-5,8-9,16,18H,2-3,6-7,10H2,1H3,(H,17,19)
• InChIKey: GMQKFIXQQXFZFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethoxy-3-{[(3-hydroxypropyl)amino]methyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 6-ethoxy-3-{[(3-hydroxypropyl)amino]methyl}-1H-quinolin-2-one
• Synonyms: 6-Ethoxy-3-[(3-hydroxy-propylamino)-methyl]-1H-quinolin-2-one

Database IDs

• MDL Number: MFCD02742458
• PubChem SID: 160976214
• PubChem CID: 3142784

CALCULATED PROPERTIES

• Acid pKa: 14.061494
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.303225
• LogD (pH = 7.4): -0.6920775
• Log P: 0.6066147
• Molar Refractivity: 80.2126 cm^3
• Polarizability: 30.0219 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false