1-(3,4-dimethoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 279965
• Molecular Formular: C15H17NO4
• Molecular Mass: 275.29978
• Monoisotopic Mass: 275.11575803
• SMILES: c1(c(n(c(c1)C)c1cc(c(cc1)OC)OC)C)C(=O)O
• Canonical SMILES: COc1ccc(cc1OC)n1c(C)cc(c1C)C(=O)O
• InChI: InChI=1S/C15H17NO4/c1-9-7-12(15(17)18)10(2)16(9)11-5-6-13(19-3)14(8-11)20-4/h5-8H,1-4H3,(H,17,18)
• InChIKey: IPUIABHWWKQOOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08445130
• PubChem SID: 164335875
• PubChem CID: 16228548

CALCULATED PROPERTIES

• Acid pKa: 3.385234
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5051539
• LogD (pH = 7.4): -1.9142923
• Log P: 1.6013
• Molar Refractivity: 86.2924 cm^3
• Polarizability: 29.204855 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.557

Product Information

• Purity: 95%