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

• ChemBase ID: 231798
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: N1(C(=O)C2C(C1=O)CC=CC2)C(C(=O)O)C
• Canonical SMILES: CC(N1C(=O)C2C(C1=O)CC=CC2)C(=O)O
• InChI: InChI=1S/C11H13NO4/c1-6(11(15)16)12-9(13)7-4-2-3-5-8(7)10(12)14/h2-3,6-8H,4-5H2,1H3,(H,15,16)
• InChIKey: FXZGDMUZNFVTBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03162726
• PubChem SID: 164287708
• PubChem CID: 2770873

CALCULATED PROPERTIES

• Acid pKa: 3.7246568
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3485702
• LogD (pH = 7.4): -2.8689566
• Log P: 0.42641437
• Molar Refractivity: 55.422 cm^3
• Polarizability: 21.19322 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 0.564

Product Information

• Purity: 95%