3-{[(3-hydroxypropyl)amino]methyl}-5,7-dimethyl-1,2-dihydroquinolin-2-one; oxalic acid

• ChemBase ID: 13002
• Molecular Formular: C17H22N2O6
• Molecular Mass: 350.36638
• Monoisotopic Mass: 350.14778643
• SMILES: c1c(cc2c(c1C)cc(c(=O)[nH]2)CNCCCO)C.O=C(O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)O.OCCCNCc1cc2c(C)cc(cc2[nH]c1=O)C
• InChI: InChI=1S/C15H20N2O2.C2H2O4/c1-10-6-11(2)13-8-12(9-16-4-3-5-18)15(19)17-14(13)7-10;3-1(4)2(5)6/h6-8,16,18H,3-5,9H2,1-2H3,(H,17,19);(H,3,4)(H,5,6)
• InChIKey: NIWSJDCIXQDLAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3-hydroxypropyl)amino]methyl}-5,7-dimethyl-1,2-dihydroquinolin-2-one; oxalic acid
• IUPAC Traditional name: 3-{[(3-hydroxypropyl)amino]methyl}-5,7-dimethyl-1H-quinolin-2-one; oxalic acid
• Synonyms: 3-[(3-Hydroxy-propylamino)-methyl]-5,7-dimethyl-1H-quinolin-2-one oxalate

Database IDs

• MDL Number: MFCD06800798
• PubChem SID: 160976309
• PubChem CID: 53445916

CALCULATED PROPERTIES

• Acid pKa: 13.575822
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.4926473
• LogD (pH = 7.4): 0.1049304
• Log P: 1.4343208
• Molar Refractivity: 79.0832 cm^3
• Polarizability: 29.189974 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