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

• ChemBase ID: 91078
• Molecular Formular: C11H9NO4
• Molecular Mass: 219.19346
• Monoisotopic Mass: 219.05315777
• SMILES: N1(C(=O)c2c(cccc2)C1=O)C(C(=O)O)C
• Canonical SMILES: CC(N1C(=O)c2c(C1=O)cccc2)C(=O)O
• InChI: InChI=1S/C11H9NO4/c1-6(11(15)16)12-9(13)7-4-2-3-5-8(7)10(12)14/h2-6H,1H3,(H,15,16)
• InChIKey: OZWUITKBAWTEAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanoic acid
• IUPAC Traditional name: 2-(1,3-dioxoisoindol-2-yl)propanoic acid
• Synonyms: 2-(1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)propanoic acid; 2-(Phthalimid-1-yl)propanoic acid 98%; 1,3-Dihydro-α-methyl-1,3-dioxo-2H-isoindole-2-acetic Acid; α-Methyl-1,3-dioxo-2-isoindolineacetic Acid; N-Phthalyl-DL-alanine; NSC 13404; N-Phthalyl-β-alanine; N-Phthaloyl-DL-alanine; 2-Phthalimidopropionic acid; 2-苯二(甲)酰亚氨基丙酸

Database IDs

• CAS Number: 21860-84-4; 19506-87-7
• MDL Number: MFCD00023061
• Beilstein Number: 86452
• PubChem SID: 162077782
• PubChem CID: 86884

CALCULATED PROPERTIES

• Acid pKa: 3.0743937
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4304739
• LogD (pH = 7.4): -2.501219
• Log P: 0.9638467
• Molar Refractivity: 54.79 cm^3
• Polarizability: 20.28072 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate; Methanol
• Apperance: White Crystalline Powder
• Melting Point: 155-157°C; 159-160°C; 162-164°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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: 98%