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

• ChemBase ID: 271798
• Molecular Formular: C13H13NO5
• Molecular Mass: 263.24602
• Monoisotopic Mass: 263.07937252
• SMILES: C1(=O)N(c2cc3c(OCCO3)cc2)CCC1C(=O)O
• Canonical SMILES: OC(=O)C1CCN(C1=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C13H13NO5/c15-12-9(13(16)17)3-4-14(12)8-1-2-10-11(7-8)19-6-5-18-10/h1-2,7,9H,3-6H2,(H,16,17)
• InChIKey: DZCRGLTUNQXRMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09947168
• PubChem SID: 164327708
• PubChem CID: 24275244

CALCULATED PROPERTIES

• Acid pKa: 3.3854754
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.55162
• LogD (pH = 7.4): -2.8567042
• Log P: 0.54983664
• Molar Refractivity: 64.1813 cm^3
• Polarizability: 24.938025 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 1.423

Product Information

• Purity: 95%