4-acetyl-3-hydroxy-1-{2-[(2-hydroxyethyl)amino]ethyl}-5-(pyridin-2-yl)-2,5-dihydro-1H-pyrrol-2-one

• ChemBase ID: 13156
• Molecular Formular: C15H19N3O4
• Molecular Mass: 305.32906
• Monoisotopic Mass: 305.1375561
• SMILES: C1(=C(C(=O)N(C1c1ncccc1)CCNCCO)O)C(=O)C
• Canonical SMILES: OCCNCCN1C(c2ccccn2)C(=C(C1=O)O)C(=O)C
• InChI: InChI=1S/C15H19N3O4/c1-10(20)12-13(11-4-2-3-5-17-11)18(15(22)14(12)21)8-6-16-7-9-19/h2-5,13,16,19,21H,6-9H2,1H3
• InChIKey: JIEMSNFPBNTNMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetyl-3-hydroxy-1-{2-[(2-hydroxyethyl)amino]ethyl}-5-(pyridin-2-yl)-2,5-dihydro-1H-pyrrol-2-one
• IUPAC Traditional name: 4-acetyl-3-hydroxy-1-{2-[(2-hydroxyethyl)amino]ethyl}-5-(pyridin-2-yl)-5H-pyrrol-2-one
• Synonyms: 4-Acetyl-3-hydroxy-1-[2-(2-hydroxy-ethylamino)-ethyl]-5-pyridin-2-yl-1,5-dihydro-pyrrol-2-one

Database IDs

• MDL Number: MFCD03274588
• PubChem SID: 160976463
• PubChem CID: 3149604

CALCULATED PROPERTIES

• Acid pKa: 6.898792
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.2103457
• LogD (pH = 7.4): -3.2407947
• Log P: -3.1924698
• Molar Refractivity: 80.3071 cm^3
• Polarizability: 30.96595 Å^3
• Polar Surface Area: 102.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false