2,5-dioxopyrrolidin-1-yl 2-(naphthalen-2-yloxy)acetate

• ChemBase ID: 102646
• Molecular Formular: C16H13NO5
• Molecular Mass: 299.27812
• Monoisotopic Mass: 299.07937252
• SMILES: O=C(COc1ccc2ccccc2c1)ON1C(=O)CCC1=O
• Canonical SMILES: O=C(ON1C(=O)CCC1=O)COc1ccc2c(c1)cccc2
• InChI: InChI=1S/C16H13NO5/c18-14-7-8-15(19)17(14)22-16(20)10-21-13-6-5-11-3-1-2-4-12(11)9-13/h1-6,9H,7-8,10H2
• InChIKey: CUSRGDOKYSVDPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl 2-(naphthalen-2-yloxy)acetate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl 2-(naphthalen-2-yloxy)acetate
• Synonyms: N-Succinimidyl 2-naphthoxyacetate; 2-NAPHTHOXYACETIC ACID N-HYDROXYSUCCINIMIDE ESTER

Database IDs

• CAS Number: 81012-92-2
• EC Number: 279-655-1
• PubChem SID: 162088715
• PubChem CID: 133586

CALCULATED PROPERTIES

• Acid pKa: 17.702316
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.65262
• LogD (pH = 7.4): 1.65262
• Log P: 1.65262
• Molar Refractivity: 75.6098 cm^3
• Polarizability: 30.882336 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 02102432

Hygroscopic
Crystalline