2-(1-methylidene-3-oxo-2,3-dihydro-1H-isoindol-2-yl)acetic acid

• ChemBase ID: 252507
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: N1(C(=O)c2c(C1=C)cccc2)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=C)c2c(C1=O)cccc2
• InChI: InChI=1S/C11H9NO3/c1-7-8-4-2-3-5-9(8)11(15)12(7)6-10(13)14/h2-5H,1,6H2,(H,13,14)
• InChIKey: FRPPZAYXMSWNOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methylidene-3-oxo-2,3-dihydro-1H-isoindol-2-yl)acetic acid
• IUPAC Traditional name: (1-methylidene-3-oxoisoindol-2-yl)acetic acid
• Synonyms: (1-methylene-3-oxo-1,3-dihydro-2H-isoindol-2-yl)acetic acid

Database IDs

• CAS Number: 62100-28-1
• MDL Number: MFCD08444360
• PubChem SID: 164308417
• PubChem CID: 16227254

CALCULATED PROPERTIES

• Acid pKa: 3.4884286
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2821418
• LogD (pH = 7.4): -2.6581542
• Log P: 0.72065467
• Molar Refractivity: 54.3317 cm^3
• Polarizability: 20.168398 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.68

Product Information

• Purity: 95%