2-[3-(morpholin-4-yl)propyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

• ChemBase ID: 241420
• Molecular Formular: C16H18N2O5
• Molecular Mass: 318.32452
• Monoisotopic Mass: 318.12157169
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)C(=O)O)CCCN1CCOCC1
• Canonical SMILES: OC(=O)c1ccc2c(c1)C(=O)N(C2=O)CCCN1CCOCC1
• InChI: InChI=1S/C16H18N2O5/c19-14-12-3-2-11(16(21)22)10-13(12)15(20)18(14)5-1-4-17-6-8-23-9-7-17/h2-3,10H,1,4-9H2,(H,21,22)
• InChIKey: CQDPTMSXUOMWIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(morpholin-4-yl)propyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
• IUPAC Traditional name: 2-[3-(morpholin-4-yl)propyl]-1,3-dioxoisoindole-5-carboxylic acid
• Synonyms: 2-(3-morpholin-4-ylpropyl)-1,3-dioxoisoindoline-5-carboxylic acid

Database IDs

• MDL Number: MFCD06366757
• PubChem SID: 164297330
• PubChem CID: 2148149

CALCULATED PROPERTIES

• Acid pKa: 3.5029442
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.1602447
• LogD (pH = 7.4): -2.7652042
• Log P: -2.1485791
• Molar Refractivity: 83.4267 cm^3
• Polarizability: 30.937754 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.421

Product Information

• Purity: 95%