4-(3-methoxyphenyl)-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 267856
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: c1(c(c2cc(OC)ccc2)c[nH]c1)C(=O)O
• Canonical SMILES: COc1cccc(c1)c1c[nH]cc1C(=O)O
• InChI: InChI=1S/C12H11NO3/c1-16-9-4-2-3-8(5-9)10-6-13-7-11(10)12(14)15/h2-7,13H,1H3,(H,14,15)
• InChIKey: MWVGZRPLEPVDAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11217947
• PubChem SID: 164323766
• PubChem CID: 43316742

CALCULATED PROPERTIES

• Acid pKa: 3.5192544
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.22711106
• LogD (pH = 7.4): -1.1692784
• Log P: 2.2002668
• Molar Refractivity: 59.6724 cm^3
• Polarizability: 23.827896 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 1.777

Product Information

• Purity: 95%