3-{[(2-hydroxyethyl)amino]methyl}-7-methoxy-1,2-dihydroquinolin-2-one

• ChemBase ID: 11299
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CNCCO
• Canonical SMILES: OCCNCc1cc2ccc(cc2[nH]c1=O)OC
• InChI: InChI=1S/C13H16N2O3/c1-18-11-3-2-9-6-10(8-14-4-5-16)13(17)15-12(9)7-11/h2-3,6-7,14,16H,4-5,8H2,1H3,(H,15,17)
• InChIKey: OIKLJDSNLVPHNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2-hydroxyethyl)amino]methyl}-7-methoxy-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{[(2-hydroxyethyl)amino]methyl}-7-methoxy-1H-quinolin-2-one
• Synonyms: 3-[(2-Hydroxyethylamino)-methyl]-7-methoxy-1H-quinolin-2-one

Database IDs

• MDL Number: MFCD02592008
• PubChem SID: 160974606
• PubChem CID: 3142786

CALCULATED PROPERTIES

• Acid pKa: 13.197306
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.5817862
• LogD (pH = 7.4): -0.89481044
• Log P: 0.18984699
• Molar Refractivity: 70.5986 cm^3
• Polarizability: 26.344173 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false