1-(2H-1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 59993
• Molecular Formular: C12H11NO5
• Molecular Mass: 249.21944
• Monoisotopic Mass: 249.06372246
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1cc2c(OCO2)cc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C12H11NO5/c14-11-3-7(12(15)16)5-13(11)8-1-2-9-10(4-8)18-6-17-9/h1-2,4,7H,3,5-6H2,(H,15,16)
• InChIKey: GJSWABALJXFXDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(benzo[d][1,3]dioxol-5-yl)-5-oxopyrrolidine-3-carboxylic acid; 1-(1,3-Benzodioxol-5-yl)-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD08444738
• PubChem SID: 162064756
• PubChem CID: 10264057

CALCULATED PROPERTIES

• Acid pKa: 3.4804337
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7065668
• LogD (pH = 7.4): -3.0772264
• Log P: 0.30391064
• Molar Refractivity: 58.785 cm^3
• Polarizability: 23.114712 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Partition Coefficient: 0.159
• Hydrophobicity(logP): 1.282

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%