1-(3-iodophenyl)-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 265611
• Molecular Formular: C11H8INO2
• Molecular Mass: 313.09119
• Monoisotopic Mass: 312.9599765
• SMILES: n1(c(C(=O)O)ccc1)c1cc(I)ccc1
• Canonical SMILES: Ic1cccc(c1)n1cccc1C(=O)O
• InChI: InChI=1S/C11H8INO2/c12-8-3-1-4-9(7-8)13-6-2-5-10(13)11(14)15/h1-7H,(H,14,15)
• InChIKey: BEHVWILOAHVACA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05174712
• PubChem SID: 164321521
• PubChem CID: 43477149

CALCULATED PROPERTIES

• Acid pKa: 3.5716202
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.90663797
• LogD (pH = 7.4): -0.61500365
• Log P: 2.8325
• Molar Refractivity: 76.3066 cm^3
• Polarizability: 25.767204 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 4.351

Product Information

• Purity: 95%