2-[(2S)-oxiran-2-ylmethyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 141297
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: c1ccc2c(c1)C(=O)N(C2=O)C[C@H]1CO1
• Canonical SMILES: O=C1N(C[C@@H]2OC2)C(=O)c2c1cccc2
• InChI: InChI=1S/C11H9NO3/c13-10-8-3-1-2-4-9(8)11(14)12(10)5-7-6-15-7/h1-4,7H,5-6H2/t7-/m0/s1
• InChIKey: DUILGEYLVHGSEE-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-oxiran-2-ylmethyl]-2,3-dihydro-1H-isoindole-1,3-dione; 2-{[(2S)-oxiran-2-yl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[(2S)-oxiran-2-ylmethyl]isoindole-1,3-dione
• Synonyms: (S)-N-Glycidylphthalimide; (S)-(+)-N-(2,3-Epoxypropyl)phthalimide; (S)-2-(Oxiran-2-ylMethyl)isoindoline-1,3-dione; (S)-N-缩水甘油邻苯二甲酰亚胺; (S)-(+)-N-(2,3-环氧丙基)邻苯二甲酰亚胺

Database IDs

• CAS Number: 161596-47-0
• MDL Number: MFCD04973350
• PubChem SID: 24885100; 162235531
• PubChem CID: 719412

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.75836575
• LogD (pH = 7.4): 0.75836575
• Log P: 0.75836575
• Molar Refractivity: 52.9562 cm^3
• Polarizability: 19.67128 Å^3
• Polar Surface Area: 49.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 41
• Safety Statements: 26-39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (GC); 97%
• Optical Purity: ee: 99% (HPLC)
• Empirical Formula (Hill Notation): C11H9NO3

DETAILS

Sigma Aldrich - 671606

Packaging
1, 5 g in poly bottle