2,5-dioxopyrrolidin-1-yl 3-phenylpropanoate

• ChemBase ID: 170043
• Molecular Formular: C13H13NO4
• Molecular Mass: 247.24662
• Monoisotopic Mass: 247.0844579
• SMILES: c1cccc(c1)CCC(=O)ON1C(=O)CCC1=O
• Canonical SMILES: O=C(ON1C(=O)CCC1=O)CCc1ccccc1
• InChI: InChI=1S/C13H13NO4/c15-11-7-8-12(16)14(11)18-13(17)9-6-10-4-2-1-3-5-10/h1-5H,6-9H2
• InChIKey: MKQSZJPOEKYNKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl 3-phenylpropanoate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl 3-phenylpropanoate
• Synonyms: Dihydrocinnamic Acid NHS; 1-(1-Oxo-3-phenylpropoxy)-2,5-pyrrolidinedione; Hydrocinnamic Acid N-Hydroxysuccinimide Ester

Database IDs

• CAS Number: 109318-10-7
• PubChem SID: 164225953
• PubChem CID: 13968020

CALCULATED PROPERTIES

• Acid pKa: 17.709066
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4251481
• LogD (pH = 7.4): 1.4251481
• Log P: 1.4251481
• Molar Refractivity: 62.5204 cm^3
• Polarizability: 24.58437 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White to Off-White Solid
• Melting Point: 117-120°C

Safety Information

• Storage Condition: Hygroscopic, Refrigerator, Under Inert Atmosphere