2-(2-methoxyethyl)-3-oxo-2,3-dihydro-1H-isoindole-4-carboxylic acid

• ChemBase ID: 30379
• Molecular Formular: C12H13NO4
• Molecular Mass: 235.23592
• Monoisotopic Mass: 235.0844579
• SMILES: C1(=O)N(Cc2c1c(C(=O)O)ccc2)CCOC
• Canonical SMILES: COCCN1Cc2c(C1=O)c(ccc2)C(=O)O
• InChI: InChI=1S/C12H13NO4/c1-17-6-5-13-7-8-3-2-4-9(12(15)16)10(8)11(13)14/h2-4H,5-7H2,1H3,(H,15,16)
• InChIKey: MDJVIOXYXZBTEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyethyl)-3-oxo-2,3-dihydro-1H-isoindole-4-carboxylic acid
• IUPAC Traditional name: 2-(2-methoxyethyl)-3-oxo-1H-isoindole-4-carboxylic acid
• Synonyms: 2-(2-Methoxy-ethyl)-3-oxo-2,3-dihydro-1H-isoindole-4-carboxylic acid

Database IDs

• CAS Number: 436093-44-6
• MDL Number: MFCD03281335
• PubChem SID: 160993686
• PubChem CID: 3151921

CALCULATED PROPERTIES

• Acid pKa: 3.6140196
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2487695
• LogD (pH = 7.4): -2.7050266
• Log P: 0.633073
• Molar Refractivity: 61.7841 cm^3
• Polarizability: 22.885027 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false