3-(4-methoxyphenyl)-3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanoic acid

• ChemBase ID: 39822
• Molecular Formular: C18H17NO4
• Molecular Mass: 311.33188
• Monoisotopic Mass: 311.11575803
• SMILES: N1(C(=O)c2c(C1)cccc2)C(CC(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(N1Cc2c(C1=O)cccc2)CC(=O)O
• InChI: InChI=1S/C18H17NO4/c1-23-14-8-6-12(7-9-14)16(10-17(20)21)19-11-13-4-2-3-5-15(13)18(19)22/h2-9,16H,10-11H2,1H3,(H,20,21)
• InChIKey: KSFHVIUSXNPGHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanoic acid
• IUPAC Traditional name: 3-(4-methoxyphenyl)-3-(1-oxo-3H-isoindol-2-yl)propanoic acid
• Synonyms: 3-(4-Methoxyphenyl)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid

Database IDs

• CAS Number: 167886-73-9
• MDL Number: MFCD02571654
• PubChem SID: 161003129
• PubChem CID: 2766023

CALCULATED PROPERTIES

• Acid pKa: 3.9940817
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8488618
• LogD (pH = 7.4): -0.79842657
• Log P: 2.3640306
• Molar Refractivity: 85.0144 cm^3
• Polarizability: 32.42548 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182 °C; 180-182°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%