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

• ChemBase ID: 231577
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: N1(C(=O)C2C(C1=O)CC=CC2)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)C2C(C1=O)CC=CC2
• InChI: InChI=1S/C10H11NO4/c12-8(13)5-11-9(14)6-3-1-2-4-7(6)10(11)15/h1-2,6-7H,3-5H2,(H,12,13)
• InChIKey: HUBCVSQYCPCWEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01062886
• PubChem SID: 164287487
• PubChem CID: 303581

CALCULATED PROPERTIES

• Acid pKa: 3.6766162
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9637457
• LogD (pH = 7.4): -3.4570932
• Log P: -0.14234985
• Molar Refractivity: 50.9281 cm^3
• Polarizability: 19.373772 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): 0.04

Product Information

• Purity: 95%