2,5-dimethyl-1,3-dioxo-octahydro-1H-isoindole-4-carboxylic acid

• ChemBase ID: 264821
• Molecular Formular: C11H15NO4
• Molecular Mass: 225.2411
• Monoisotopic Mass: 225.10010797
• SMILES: N1(C(=O)C2C(C1=O)CCC(C2C(=O)O)C)C
• Canonical SMILES: CC1CCC2C(C1C(=O)O)C(=O)N(C2=O)C
• InChI: InChI=1S/C11H15NO4/c1-5-3-4-6-8(7(5)11(15)16)10(14)12(2)9(6)13/h5-8H,3-4H2,1-2H3,(H,15,16)
• InChIKey: TUDGPTGIVROZOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-1,3-dioxo-octahydro-1H-isoindole-4-carboxylic acid
• IUPAC Traditional name: 2,5-dimethyl-1,3-dioxo-hexahydroisoindole-4-carboxylic acid
• Synonyms: 2,5-dimethyl-1,3-dioxo-octahydro-1H-isoindole-4-carboxylic acid

Database IDs

• MDL Number: MFCD14705644
• PubChem SID: 164320731
• PubChem CID: 47002291

CALCULATED PROPERTIES

• Acid pKa: 4.1932826
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0736928
• LogD (pH = 7.4): -2.7866638
• Log P: 0.2513521
• Molar Refractivity: 54.5154 cm^3
• Polarizability: 21.444416 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 0.644

Product Information

• Purity: 95%