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

• ChemBase ID: 59614
• Molecular Formular: C12H9NO4
• Molecular Mass: 231.20416
• Monoisotopic Mass: 231.05315777
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)C(=O)O)C1CC1
• Canonical SMILES: O=C1c2cc(ccc2C(=O)N1C1CC1)C(=O)O
• InChI: InChI=1S/C12H9NO4/c14-10-8-4-1-6(12(16)17)5-9(8)11(15)13(10)7-2-3-7/h1,4-5,7H,2-3H2,(H,16,17)
• InChIKey: POBKDVVNFBAOBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02905236
• PubChem SID: 162064377
• PubChem CID: 16788953

CALCULATED PROPERTIES

• Acid pKa: 3.5469952
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9062043
• LogD (pH = 7.4): -2.3205643
• Log P: 1.0402466
• Molar Refractivity: 58.6789 cm^3
• Polarizability: 21.370007 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222°C
• Hydrophobicity(logP): 2.016

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%