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

• ChemBase ID: 231188
• Molecular Formular: C13H13NO4
• Molecular Mass: 247.24662
• Monoisotopic Mass: 247.0844579
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)C(=O)O)CCCC
• Canonical SMILES: CCCCN1C(=O)c2c(C1=O)ccc(c2)C(=O)O
• InChI: InChI=1S/C13H13NO4/c1-2-3-6-14-11(15)9-5-4-8(13(17)18)7-10(9)12(14)16/h4-5,7H,2-3,6H2,1H3,(H,17,18)
• InChIKey: JPWIWDRTZPWZIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 96296-39-8
• MDL Number: MFCD02905198
• PubChem SID: 164287098
• PubChem CID: 2434770

CALCULATED PROPERTIES

• Acid pKa: 3.5479717
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.046929304
• LogD (pH = 7.4): -1.4619154
• Log P: 1.898581
• Molar Refractivity: 65.3413 cm^3
• Polarizability: 23.899586 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 3.109

Product Information

• Purity: 95%