2-methyl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

• ChemBase ID: 251425
• Molecular Formular: C10H7NO4
• Molecular Mass: 205.16688
• Monoisotopic Mass: 205.03750771
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)C(=O)O)C
• Canonical SMILES: CN1C(=O)c2c(C1=O)cc(cc2)C(=O)O
• InChI: InChI=1S/C10H7NO4/c1-11-8(12)6-3-2-5(10(14)15)4-7(6)9(11)13/h2-4H,1H3,(H,14,15)
• InChIKey: JNOGAXDCJSTIRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
• IUPAC Traditional name: 2-methyl-1,3-dioxoisoindole-5-carboxylic acid
• Synonyms: 2-methyl-1,3-dioxoisoindoline-5-carboxylic acid

Database IDs

• CAS Number: 42710-39-4
• MDL Number: MFCD00957682
• PubChem SID: 164307335
• PubChem CID: 883431

CALCULATED PROPERTIES

• Acid pKa: 3.5489447
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3698912
• LogD (pH = 7.4): -2.7855005
• Log P: 0.574682
• Molar Refractivity: 51.4677 cm^3
• Polarizability: 18.437286 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 1.522

Product Information

• Purity: 95%