2-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethoxy]acetic acid

• ChemBase ID: 297234
• Molecular Formular: C12H11NO5
• Molecular Mass: 249.21944
• Monoisotopic Mass: 249.06372246
• SMILES: c1ccc2c(c1)C(=O)N(C2=O)CCOCC(=O)O
• Canonical SMILES: OC(=O)COCCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C12H11NO5/c14-10(15)7-18-6-5-13-11(16)8-3-1-2-4-9(8)12(13)17/h1-4H,5-7H2,(H,14,15)
• InChIKey: PHZYUQLIZKTSJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethoxy]acetic acid
• IUPAC Traditional name: [2-(1,3-dioxoisoindol-2-yl)ethoxy]acetic acid
• Synonyms: 2-(2-Phthalimidoethoxy)acetic acid; 2-(2-苯二甲酰亚胺已氧基)乙酸

Database IDs

• CAS Number: 69676-65-9
• MDL Number: MFCD06661364
• PubChem SID: 180682765
• PubChem CID: 2755407

CALCULATED PROPERTIES

• Log P: 0.3481069
• Molar Refractivity: 61.3396 cm^3
• Polarizability: 22.854376 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.0620303
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0576172
• LogD (pH = 7.4): -3.118642

PROPERTIES

Physical Property

• Melting Point: 130-132°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%