1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 31028
• Molecular Formular: C13H13NO5
• Molecular Mass: 263.24602
• Monoisotopic Mass: 263.07937252
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1cc2c(OCCO2)cc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C13H13NO5/c15-12-5-8(13(16)17)7-14(12)9-1-2-10-11(6-9)19-4-3-18-10/h1-2,6,8H,3-5,7H2,(H,16,17)
• InChIKey: WYAZIQJWTHGDFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylic acid; 1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-5-oxo-pyrrolidine-3-carboxylic acid; 1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 260555-42-8
• MDL Number: MFCD01571213
• PubChem SID: 160994335
• PubChem CID: 2741832

CALCULATED PROPERTIES

• Acid pKa: 3.4909475
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8065662
• LogD (pH = 7.4): -3.1842594
• Log P: 0.19380972
• Molar Refractivity: 63.9755 cm^3
• Polarizability: 24.938097 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 223°C
• Partition Coefficient: 0.049
• Hydrophobicity(logP): 1.641

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%