2-{[1-(hydroxymethyl)cyclopentyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 241402
• Molecular Formular: C15H17NO3
• Molecular Mass: 259.30038
• Monoisotopic Mass: 259.12084341
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC1(CO)CCCC1
• Canonical SMILES: OCC1(CCCC1)CN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C15H17NO3/c17-10-15(7-3-4-8-15)9-16-13(18)11-5-1-2-6-12(11)14(16)19/h1-2,5-6,17H,3-4,7-10H2
• InChIKey: MRFCQBOMCJDDPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(hydroxymethyl)cyclopentyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-{[1-(hydroxymethyl)cyclopentyl]methyl}isoindole-1,3-dione
• Synonyms: 2-{[1-(hydroxymethyl)cyclopentyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione

Database IDs

• MDL Number: MFCD22421873
• PubChem SID: 164297312
• PubChem CID: 71756779

CALCULATED PROPERTIES

• Acid pKa: 15.06965
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6840434
• LogD (pH = 7.4): 1.6840434
• Log P: 1.6840434
• Molar Refractivity: 71.5283 cm^3
• Polarizability: 26.928013 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): 2.54

Product Information

• Purity: 95%