2,5-dioxopyrrolidin-1-yl 2-phenoxyacetate

• ChemBase ID: 102683
• Molecular Formular: C12H11NO5
• Molecular Mass: 249.21944
• Monoisotopic Mass: 249.06372246
• SMILES: O=C(COc1ccccc1)ON1C(=O)CCC1=O
• Canonical SMILES: O=C(ON1C(=O)CCC1=O)COc1ccccc1
• InChI: InChI=1S/C12H11NO5/c14-10-6-7-11(15)13(10)18-12(16)8-17-9-4-2-1-3-5-9/h1-5H,6-8H2
• InChIKey: SMBVSRKAVRAVKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl 2-phenoxyacetate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl 2-phenoxyacetate
• Synonyms: Succinimidyl phenoxyacetate; PHENOXYACETIC ACID N-HYDROXYSUCCINIMIDE ESTER; Phenoxyacetic acid N-hydroxysuccinimide ester; 苯氧基乙酸琥珀酰亚胺酯; 苯氧乙酸-N-羟基丁二酰亚胺酯

Database IDs

• CAS Number: 38678-58-9
• MDL Number: MFCD00057281
• PubChem SID: 162088495; 24898370
• PubChem CID: 190981

CALCULATED PROPERTIES

• Acid pKa: 17.702316
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6631432
• LogD (pH = 7.4): 0.6631432
• Log P: 0.6631432
• Molar Refractivity: 59.1596 cm^3
• Polarizability: 23.483387 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Grade: PRACTICAL; practical grade
• Impurities: 10-20% Free N-hydroxysuccinimide

DETAILS

MP Biomedicals - 02102607

Crystalline
Practical Grade
May contain 10-20% free N-hydroxysuccinimide