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

• ChemBase ID: 41195
• Molecular Formular: C20H21NO5
• Molecular Mass: 355.38444
• Monoisotopic Mass: 355.14197278
• SMILES: N1(C(=O)c2c(C1)cccc2)C(CC(=O)O)c1cc(c(cc1)OCC)OC
• Canonical SMILES: CCOc1ccc(cc1OC)C(N1Cc2c(C1=O)cccc2)CC(=O)O
• InChI: InChI=1S/C20H21NO5/c1-3-26-17-9-8-13(10-18(17)25-2)16(11-19(22)23)21-12-14-6-4-5-7-15(14)20(21)24/h4-10,16H,3,11-12H2,1-2H3,(H,22,23)
• InChIKey: WZEKARMABXOCRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03791214
• PubChem SID: 162045958
• PubChem CID: 2763843

CALCULATED PROPERTIES

• Acid pKa: 3.8021128
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8630062
• LogD (pH = 7.4): -0.69824666
• Log P: 2.563167
• Molar Refractivity: 96.2262 cm^3
• Polarizability: 36.79774 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192 °C; 190-192°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%