3-(1H-pyrrol-1-yl)-1-benzofuran-2-carboxylic acid

• ChemBase ID: 12749
• Molecular Formular: C13H9NO3
• Molecular Mass: 227.21546
• Monoisotopic Mass: 227.05824315
• SMILES: c1(c(c2c(o1)cccc2)n1cccc1)C(=O)O
• Canonical SMILES: OC(=O)c1oc2c(c1n1cccc1)cccc2
• InChI: InChI=1S/C13H9NO3/c15-13(16)12-11(14-7-3-4-8-14)9-5-1-2-6-10(9)17-12/h1-8H,(H,15,16)
• InChIKey: YCTXQBNFNACZHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrrol-1-yl)-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 3-(pyrrol-1-yl)-1-benzofuran-2-carboxylic acid
• Synonyms: 3-(1H-Pyrrol-1-yl)-1-benzofuran-2-carboxylic acid

Database IDs

• CAS Number: 80066-99-5
• MDL Number: MFCD00445255
• PubChem SID: 160976056
• PubChem CID: 614848

CALCULATED PROPERTIES

• Acid pKa: 3.1164417
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.2432906
• LogD (pH = 7.4): -1.4635142
• Log P: 2.1207
• Molar Refractivity: 71.7852 cm^3
• Polarizability: 25.035934 Å^3
• Polar Surface Area: 55.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242 - 244 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%