1-[2-hydroxy-3-(naphthalen-1-yloxy)propyl]pyrrolidine-2,5-dione

• ChemBase ID: 170607
• Molecular Formular: C17H17NO4
• Molecular Mass: 299.32118
• Monoisotopic Mass: 299.11575803
• SMILES: c1cccc2c1c(ccc2)OCC(CN1C(=O)CCC1=O)O
• Canonical SMILES: OC(CN1C(=O)CCC1=O)COc1cccc2c1cccc2
• InChI: InChI=1S/C17H17NO4/c19-13(10-18-16(20)8-9-17(18)21)11-22-15-7-3-5-12-4-1-2-6-14(12)15/h1-7,13,19H,8-11H2
• InChIKey: AEPOJXVSQUFPCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-hydroxy-3-(naphthalen-1-yloxy)propyl]pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-[2-hydroxy-3-(naphthalen-1-yloxy)propyl]pyrrolidine-2,5-dione
• Synonyms: 1-[2-Hydroxy-3-(1-naphthalenyloxy)propyl]-2,5-pyrrolidinedione

Database IDs

• CAS Number: 345931-85-3
• PubChem SID: 164226517
• PubChem CID: 15578572

CALCULATED PROPERTIES

• Acid pKa: 14.040519
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2333959
• LogD (pH = 7.4): 1.2333958
• Log P: 1.2333959
• Molar Refractivity: 80.143 cm^3
• Polarizability: 32.567875 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Methanol; Water
• Apperance: Off-white Solid

Safety Information

• Storage Condition: Refrigerator, under inert atmosphere

DETAILS

Toronto Research Chemicals - H948605

Intermediate in the synthesis of a metabolite of Propranolol (P831800).