3-{[(3-hydroxypropyl)amino]methyl}-8-methyl-1,2-dihydroquinolin-2-one; oxalic acid

• ChemBase ID: 12887
• Molecular Formular: C16H20N2O6
• Molecular Mass: 336.3398
• Monoisotopic Mass: 336.13213637
• SMILES: c1cc(c2c(c1)cc(c(=O)[nH]2)CNCCCO)C.O=C(O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)O.OCCCNCc1cc2cccc(c2[nH]c1=O)C
• InChI: InChI=1S/C14H18N2O2.C2H2O4/c1-10-4-2-5-11-8-12(9-15-6-3-7-17)14(18)16-13(10)11;3-1(4)2(5)6/h2,4-5,8,15,17H,3,6-7,9H2,1H3,(H,16,18);(H,3,4)(H,5,6)
• InChIKey: BDVUSWZTEIRTIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3-hydroxypropyl)amino]methyl}-8-methyl-1,2-dihydroquinolin-2-one; oxalic acid
• IUPAC Traditional name: 3-{[(3-hydroxypropyl)amino]methyl}-8-methyl-1H-quinolin-2-one; oxalic acid
• Synonyms: 3-[(3-Hydroxy-propylamino)-methyl]-8-methyl-1H-quinolin-2-one oxalate

Database IDs

• MDL Number: MFCD06800799
• PubChem SID: 160976194
• PubChem CID: 53445917

CALCULATED PROPERTIES

• Acid pKa: 13.698528
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.9974654
• LogD (pH = 7.4): -0.39292452
• Log P: 0.9208994
• Molar Refractivity: 74.042 cm^3
• Polarizability: 27.425842 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false