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

• ChemBase ID: 228349
• Molecular Formular: C15H15NO6
• Molecular Mass: 305.2827
• Monoisotopic Mass: 305.08993721
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)C(=O)O)C(C(=O)O)CC(C)C
• Canonical SMILES: CC(CC(N1C(=O)c2c(C1=O)ccc(c2)C(=O)O)C(=O)O)C
• InChI: InChI=1S/C15H15NO6/c1-7(2)5-11(15(21)22)16-12(17)9-4-3-8(14(19)20)6-10(9)13(16)18/h3-4,6-7,11H,5H2,1-2H3,(H,19,20)(H,21,22)
• InChIKey: MLBQKULJXDHKHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-carboxy-3-methylbutyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
• IUPAC Traditional name: 2-(1-carboxy-3-methylbutyl)-1,3-dioxoisoindole-5-carboxylic acid
• Synonyms: 2-(1-Carboxy-3-methyl-butyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

Database IDs

• MDL Number: MFCD02319304
• PubChem SID: 164284259
• PubChem CID: 4323209

CALCULATED PROPERTIES

• Acid pKa: 2.8868074
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.537546
• LogD (pH = 7.4): -4.9599915
• Log P: 1.8755397
• Molar Refractivity: 75.7198 cm^3
• Polarizability: 28.200245 Å^3
• Polar Surface Area: 111.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.875

Product Information

• Purity: 95%