3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanoic acid

• ChemBase ID: 33077
• Molecular Formular: C11H9NO4
• Molecular Mass: 219.19346
• Monoisotopic Mass: 219.05315777
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C11H9NO4/c13-9(14)5-6-12-10(15)7-3-1-2-4-8(7)11(12)16/h1-4H,5-6H2,(H,13,14)
• InChIKey: DXXHRZUOTPMGEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanoic acid
• IUPAC Traditional name: 3-(1,3-dioxoisoindol-2-yl)propanoic acid
• Synonyms: N-(2-Carboxyethyl)phthalimide; 3-(1,3-Dioxoisoindolin-2-yl)propanoic acid; 3-(1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)propanoic acid 98%; N-Phthaloyl-beta-alanine; 3-Phthalimidopropionic acid; 3-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-propanoic acid; 3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid; 3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanoic acid; 3-(1,3-dioxoisoindolin-2-yl)propanoic acid; 3-PHTHALIMIDOPROPIONIC ACID; 3-苯二(甲)酰亚氨基丙酸

Database IDs

• CAS Number: 3339-73-9
• EC Number: 222-083-4
• MDL Number: MFCD00023096
• Beilstein Number: 15570
• PubChem SID: 160996384
• PubChem CID: 76859

CALCULATED PROPERTIES

• Acid pKa: 3.5406096
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3205054
• LogD (pH = 7.4): -2.7307603
• Log P: 0.63209516
• Molar Refractivity: 54.9955 cm^3
• Polarizability: 20.280941 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149-151°C; 151-153; 151-153°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 97%; 98%