3-(1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl)propanoic acid

• ChemBase ID: 228353
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: N1(C(=O)C2C(C1=O)CC=CC2)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1C(=O)C2C(C1=O)CC=CC2
• InChI: InChI=1S/C11H13NO4/c13-9(14)5-6-12-10(15)7-3-1-2-4-8(7)11(12)16/h1-2,7-8H,3-6H2,(H,13,14)
• InChIKey: SGMBXFPVYLHJEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl)propanoic acid
• IUPAC Traditional name: 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoic acid
• Synonyms: 3-(1,3-Dioxo-1,3,3a,4,7,7a-hexahydro-isoindol-2-yl)-propionic acid

Database IDs

• MDL Number: MFCD00523367
• PubChem SID: 164284263
• PubChem CID: 2770859

CALCULATED PROPERTIES

• Acid pKa: 4.1879106
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2354708
• LogD (pH = 7.4): -2.946983
• Log P: 0.094662875
• Molar Refractivity: 55.6275 cm^3
• Polarizability: 21.19322 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 0.016

Product Information

• Purity: 95%