4-hydroxy-N-{2-[(2-hydroxyethyl)amino]ethyl}-2-oxo-1,2-dihydroquinoline-3-carboxamide

• ChemBase ID: 11540
• Molecular Formular: C14H17N3O4
• Molecular Mass: 291.30248
• Monoisotopic Mass: 291.12190604
• SMILES: c1(c(c2c([nH]c1=O)cccc2)O)C(=O)NCCNCCO
• Canonical SMILES: OCCNCCNC(=O)c1c(=O)[nH]c2c(c1O)cccc2
• InChI: InChI=1S/C14H17N3O4/c18-8-7-15-5-6-16-13(20)11-12(19)9-3-1-2-4-10(9)17-14(11)21/h1-4,15,18H,5-8H2,(H,16,20)(H2,17,19,21)
• InChIKey: VEEJIEHATOIVTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-{2-[(2-hydroxyethyl)amino]ethyl}-2-oxo-1,2-dihydroquinoline-3-carboxamide
• IUPAC Traditional name: 4-hydroxy-N-{2-[(2-hydroxyethyl)amino]ethyl}-2-oxo-1H-quinoline-3-carboxamide
• Synonyms: 4-Hydroxy-2-oxo-1,2-dihydro-quinoline-3-carboxylic acid [2-(2-hydroxy-ethylamino)-ethyl]-amide

Database IDs

• CAS Number: 436088-79-8
• MDL Number: MFCD03006242
• PubChem SID: 160974847
• PubChem CID: 54682354

CALCULATED PROPERTIES

• Acid pKa: 6.3479443
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -3.7513175
• LogD (pH = 7.4): -2.9736917
• Log P: -2.9731193
• Molar Refractivity: 78.9814 cm^3
• Polarizability: 29.371288 Å^3
• Polar Surface Area: 110.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false