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

• ChemBase ID: 252597
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: N1(C(=O)c2c(C1=C)cccc2)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(N1C(=C)c2c(C1=O)cccc2)C
• InChI: InChI=1S/C12H11NO3/c1-7-9-5-3-4-6-10(9)11(14)13(7)8(2)12(15)16/h3-6,8H,1H2,2H3,(H,15,16)
• InChIKey: BUVFACKZPHADQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 62100-29-2
• MDL Number: MFCD08444424
• PubChem SID: 164308507
• PubChem CID: 14584563

CALCULATED PROPERTIES

• Acid pKa: 3.5482147
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6558573
• LogD (pH = 7.4): -2.0709991
• Log P: 1.2894189
• Molar Refractivity: 58.8256 cm^3
• Polarizability: 22.000782 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.209

Product Information

• Purity: 95%