4-(2-methoxyphenyl)-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 267882
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: c1(c(c2c(OC)cccc2)c[nH]c1)C(=O)O
• Canonical SMILES: COc1ccccc1c1c[nH]cc1C(=O)O
• InChI: InChI=1S/C12H11NO3/c1-16-11-5-3-2-4-8(11)9-6-13-7-10(9)12(14)15/h2-7,13H,1H3,(H,14,15)
• InChIKey: AWCCFRDLSOOJMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11217946
• PubChem SID: 164323792
• PubChem CID: 43316716

CALCULATED PROPERTIES

• Acid pKa: 3.517214
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.2251478
• LogD (pH = 7.4): -1.1699059
• Log P: 2.2002668
• Molar Refractivity: 59.6724 cm^3
• Polarizability: 23.831078 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 1.217

Product Information

• Purity: 95%