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

• ChemBase ID: 265613
• Molecular Formular: C11H8INO2
• Molecular Mass: 313.09119
• Monoisotopic Mass: 312.9599765
• SMILES: n1(c(C(=O)O)ccc1)c1ccc(cc1)I
• Canonical SMILES: Ic1ccc(cc1)n1cccc1C(=O)O
• InChI: InChI=1S/C11H8INO2/c12-8-3-5-9(6-4-8)13-7-1-2-10(13)11(14)15/h1-7H,(H,14,15)
• InChIKey: GQUUONHTDLGCQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05174727
• PubChem SID: 164321523
• PubChem CID: 43477014

CALCULATED PROPERTIES

• Acid pKa: 3.5716395
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9066568
• LogD (pH = 7.4): -0.6149956
• Log P: 2.8325
• Molar Refractivity: 76.3066 cm^3
• Polarizability: 25.766277 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 4.351

Product Information

• Purity: 95%