2-(1,3-dioxo-octahydro-1H-isoindol-2-yl)acetic acid

• ChemBase ID: 30658
• Molecular Formular: C10H13NO4
• Molecular Mass: 211.21452
• Monoisotopic Mass: 211.0844579
• SMILES: N1(C(=O)C2C(C1=O)CCCC2)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)C2C(C1=O)CCCC2
• InChI: InChI=1S/C10H13NO4/c12-8(13)5-11-9(14)6-3-1-2-4-7(6)10(11)15/h6-7H,1-5H2,(H,12,13)
• InChIKey: ZAXZNEUSTGLDHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-dioxo-octahydro-1H-isoindol-2-yl)acetic acid
• IUPAC Traditional name: (1,3-dioxo-hexahydroisoindol-2-yl)acetic acid
• Synonyms: (1,3-Dioxo-octahydro-isoindol-2-yl)-acetic acid

Database IDs

• CAS Number: 138220-90-3
• MDL Number: MFCD01162828
• PubChem SID: 160993965
• PubChem CID: 2770875

CALCULATED PROPERTIES

• Acid pKa: 3.730906
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5493749
• LogD (pH = 7.4): -3.0731847
• Log P: 0.2195718
• Molar Refractivity: 49.8115 cm^3
• Polarizability: 19.625977 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 0.519

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%