2-(3-hydroxypropyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 151275
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: c1ccc2c(c1)C(=O)N(C2=O)CCCO
• Canonical SMILES: OCCCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C11H11NO3/c13-7-3-6-12-10(14)8-4-1-2-5-9(8)11(12)15/h1-2,4-5,13H,3,6-7H2
• InChIKey: BSMILTTURCQDGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-hydroxypropyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(3-hydroxypropyl)isoindole-1,3-dione
• Synonyms: N-(3-Hydroxypropyl)phthalimide; 2-(3-Hydroxypropyl)isoindoline-1,3-dione; 3-Phthalimido-1-propanol; N-(3-羟丙基)酞亚胺

Database IDs

• CAS Number: 883-44-3
• EC Number: 212-931-1
• MDL Number: MFCD00023097
• Beilstein Number: 158489
• PubChem SID: 24846594; 162245431
• PubChem CID: 70160

CALCULATED PROPERTIES

• Acid pKa: 15.931622
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.28695682
• LogD (pH = 7.4): 0.28695682
• Log P: 0.28695682
• Molar Refractivity: 55.3692 cm^3
• Polarizability: 20.314293 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-76 °C(lit.); 75-80°C

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C11H11NO3

DETAILS

Sigma Aldrich - 103063

Packaging
25 g in poly bottle