5-(4-fluorophenyl)-1-methyl-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 266763
• Molecular Formular: C12H10FNO2
• Molecular Mass: 219.2117032
• Monoisotopic Mass: 219.06955679
• SMILES: n1(c(ccc1c1ccc(cc1)F)C(=O)O)C
• Canonical SMILES: Fc1ccc(cc1)c1ccc(n1C)C(=O)O
• InChI: InChI=1S/C12H10FNO2/c1-14-10(6-7-11(14)12(15)16)8-2-4-9(13)5-3-8/h2-7H,1H3,(H,15,16)
• InChIKey: KGAUEEYVIWDUGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-fluorophenyl)-1-methyl-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 5-(4-fluorophenyl)-1-methylpyrrole-2-carboxylic acid
• Synonyms: 5-(4-fluorophenyl)-1-methyl-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD10006411
• PubChem SID: 164322673
• PubChem CID: 24277795

CALCULATED PROPERTIES

• Acid pKa: 3.4062762
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4827473
• LogD (pH = 7.4): -0.83700234
• Log P: 2.5643184
• Molar Refractivity: 58.0773 cm^3
• Polarizability: 22.718298 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 3.375

Product Information

• Purity: 95%