2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 71519
• Molecular Formular: C13H13NO4S
• Molecular Mass: 279.31162
• Monoisotopic Mass: 279.0565289
• SMILES: c1c2c(ccc1)C(=O)N(C2=O)C(C(=O)O)CCSC
• Canonical SMILES: CSCCC(N1C(=O)c2c(C1=O)cccc2)C(=O)O
• InChI: InChI=1S/C13H13NO4S/c1-19-7-6-10(13(17)18)14-11(15)8-4-2-3-5-9(8)12(14)16/h2-5,10H,6-7H2,1H3,(H,17,18)
• InChIKey: VMTKJVHNTIEOCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-(1,3-dioxoisoindol-2-yl)-4-(methylsulfanyl)butanoic acid
• Synonyms: 2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-4-(methylthio)butanoic acid; N-Phthaloyl-DL-methionine; 2-(1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)-4-(methylthio)butanoic acid; N-Phthaloyl-DL-methionine; N-[1-Carboxy-3-(methylthio)propyl]phthalimide; 2-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-4-methylsulfanyl-butyric acid

Database IDs

• CAS Number: 52881-96-6
• MDL Number: MFCD00065027
• PubChem SID: 24898561; 162037073
• PubChem CID: 225946

CALCULATED PROPERTIES

• Acid pKa: 3.293535
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5737134
• LogD (pH = 7.4): -1.812187
• Log P: 1.615275
• Molar Refractivity: 71.8787 cm^3
• Polarizability: 26.990515 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 1.558

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%