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

• ChemBase ID: 122331
• Molecular Formular: C14H15NO4
• Molecular Mass: 261.2732
• Monoisotopic Mass: 261.10010797
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)C(=O)O)CCC(C)C
• Canonical SMILES: CC(CCN1C(=O)c2c(C1=O)ccc(c2)C(=O)O)C
• InChI: InChI=1S/C14H15NO4/c1-8(2)5-6-15-12(16)10-4-3-9(14(18)19)7-11(10)13(15)17/h3-4,7-8H,5-6H2,1-2H3,(H,18,19)
• InChIKey: AKPWVBSRTUIHPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylbutyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
• IUPAC Traditional name: 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylic acid
• Synonyms: 2-isopentyl-1,3-dioxoisoindoline-5-carboxylic acid; 2-(3-Methyl-butyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

Database IDs

• MDL Number: MFCD03082031
• PubChem SID: 162216684
• PubChem CID: 755790

CALCULATED PROPERTIES

• Acid pKa: 3.54797
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.24008814
• LogD (pH = 7.4): -1.1748968
• Log P: 2.1856
• Molar Refractivity: 69.8899 cm^3
• Polarizability: 25.72646 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 3.508

Product Information

• Purity: 95%