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

• ChemBase ID: 113416
• Molecular Formular: C16H11NO4
• Molecular Mass: 281.26284
• Monoisotopic Mass: 281.06880784
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)C(=O)O)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)N1C(=O)c2c(C1=O)ccc(c2)C(=O)O
• InChI: InChI=1S/C16H11NO4/c1-9-3-2-4-11(7-9)17-14(18)12-6-5-10(16(20)21)8-13(12)15(17)19/h2-8H,1H3,(H,20,21)
• InChIKey: WHMUJAYJCCNHQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 67822-73-5
• MDL Number: MFCD00187753
• PubChem SID: 162097986
• PubChem CID: 787223

CALCULATED PROPERTIES

• Acid pKa: 3.4905298
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.74528253
• LogD (pH = 7.4): -0.6321308
• Log P: 2.7460618
• Molar Refractivity: 76.2865 cm^3
• Polarizability: 28.208492 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.774

Product Information

• Purity: 95+%