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

• ChemBase ID: 118063
• Molecular Formular: C13H13NO4
• Molecular Mass: 247.24662
• Monoisotopic Mass: 247.0844579
• SMILES: c1(cc(c[nH]1)c1cc(c(cc1)OC)OC)C(=O)O
• Canonical SMILES: COc1cc(ccc1OC)c1c[nH]c(c1)C(=O)O
• InChI: InChI=1S/C13H13NO4/c1-17-11-4-3-8(6-12(11)18-2)9-5-10(13(15)16)14-7-9/h3-7,14H,1-2H3,(H,15,16)
• InChIKey: LKKNDNXMQVCFNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653365
• PubChem SID: 162098100
• PubChem CID: 45496736

CALCULATED PROPERTIES

• Acid pKa: 3.6057723
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.07280761
• LogD (pH = 7.4): -1.3784196
• Log P: 1.9625968
• Molar Refractivity: 66.0131 cm^3
• Polarizability: 26.345333 Å^3
• Polar Surface Area: 71.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.17374

Product Information

• Purity: 95+%