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

• ChemBase ID: 252562
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: N1(C(=O)c2c(C1=C)cccc2)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1C(=C)c2c(C1=O)cccc2
• InChI: InChI=1S/C12H11NO3/c1-8-9-4-2-3-5-10(9)12(16)13(8)7-6-11(14)15/h2-5H,1,6-7H2,(H,14,15)
• InChIKey: ZANURYXAIPKNMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444397
• PubChem SID: 164308472
• PubChem CID: 16227292

CALCULATED PROPERTIES

• Acid pKa: 4.0128956
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.53943723
• LogD (pH = 7.4): -2.193959
• Log P: 0.9576674
• Molar Refractivity: 59.0311 cm^3
• Polarizability: 22.000998 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.729

Product Information

• Purity: 95%