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

• ChemBase ID: 12908
• Molecular Formular: C14H18N2O3
• Molecular Mass: 262.30432
• Monoisotopic Mass: 262.13174245
• SMILES: c1cc2c(cc1OCC)cc(c(=O)[nH]2)CNCCO
• Canonical SMILES: OCCNCc1cc2cc(OCC)ccc2[nH]c1=O
• InChI: InChI=1S/C14H18N2O3/c1-2-19-12-3-4-13-10(8-12)7-11(14(18)16-13)9-15-5-6-17/h3-4,7-8,15,17H,2,5-6,9H2,1H3,(H,16,18)
• InChIKey: HXWNUNVQIXBCTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02591959
• PubChem SID: 160976215
• PubChem CID: 3142785

CALCULATED PROPERTIES

• Acid pKa: 14.054832
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.205674
• LogD (pH = 7.4): -0.5117205
• Log P: 0.54665494
• Molar Refractivity: 75.3472 cm^3
• Polarizability: 28.182526 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false