2-(3-methoxypropyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

• ChemBase ID: 56131
• Molecular Formular: C13H13NO5
• Molecular Mass: 263.24602
• Monoisotopic Mass: 263.07937252
• SMILES: c1c(ccc2c1C(=O)N(C2=O)CCCOC)C(=O)O
• Canonical SMILES: COCCCN1C(=O)c2c(C1=O)cc(cc2)C(=O)O
• InChI: InChI=1S/C13H13NO5/c1-19-6-2-5-14-11(15)9-4-3-8(13(17)18)7-10(9)12(14)16/h3-4,7H,2,5-6H2,1H3,(H,17,18)
• InChIKey: FDOUOUHZOGGPIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxypropyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
• IUPAC Traditional name: 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylic acid
• Synonyms: 2-(3-Methoxypropyl)-1,3-dioxoisoindoline-5-carboxylic acid

Database IDs

• MDL Number: MFCD03619842
• PubChem SID: 162060894
• PubChem CID: 1642421

CALCULATED PROPERTIES

• Acid pKa: 3.5479572
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3578581
• LogD (pH = 7.4): -2.7728348
• Log P: 0.5876662
• Molar Refractivity: 67.3766 cm^3
• Polarizability: 24.646526 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 1.599

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%