4-(4-methoxyphenyl)-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 118064
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: c1(cc(c[nH]1)c1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)c1c[nH]c(c1)C(=O)O
• InChI: InChI=1S/C12H11NO3/c1-16-10-4-2-8(3-5-10)9-6-11(12(14)15)13-7-9/h2-7,13H,1H3,(H,14,15)
• InChIKey: LVSAHZSJJZYROT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653366
• PubChem SID: 162089482
• PubChem CID: 45496737

CALCULATED PROPERTIES

• Acid pKa: 3.6058376
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.23054178
• LogD (pH = 7.4): -1.2207254
• Log P: 2.120268
• Molar Refractivity: 59.5499 cm^3
• Polarizability: 23.823156 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.431

Product Information

• Purity: 95+%