1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 254828
• Molecular Formular: C15H15NO4
• Molecular Mass: 273.2839
• Monoisotopic Mass: 273.10010797
• SMILES: c1(c(n(c(c1)C)c1cc2c(OCCO2)cc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc(n(c1C)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C15H15NO4/c1-9-7-12(15(17)18)10(2)16(9)11-3-4-13-14(8-11)20-6-5-19-13/h3-4,7-8H,5-6H2,1-2H3,(H,17,18)
• InChIKey: JEPFDDTWSVDERC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxylic acid
• Synonyms: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

Database IDs

• MDL Number: MFCD08445047
• PubChem SID: 164310738
• PubChem CID: 16228469

CALCULATED PROPERTIES

• Acid pKa: 3.385234
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6829539
• LogD (pH = 7.4): -2.0920923
• Log P: 1.4235
• Molar Refractivity: 84.3234 cm^3
• Polarizability: 28.481876 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 3.623

Product Information

• Purity: 95%