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

• ChemBase ID: 42642
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: c1(cc([nH]c1)C(=O)O)C(=O)Cc1ccccc1
• Canonical SMILES: O=C(c1c[nH]c(c1)C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C13H11NO3/c15-12(6-9-4-2-1-3-5-9)10-7-11(13(16)17)14-8-10/h1-5,7-8,14H,6H2,(H,16,17)
• InChIKey: BSNVGIOVSZCLQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02571500
• PubChem SID: 162047405
• PubChem CID: 1489208

CALCULATED PROPERTIES

• Acid pKa: 3.5945933
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.122130044
• LogD (pH = 7.4): -1.322171
• Log P: 2.0227013
• Molar Refractivity: 63.0752 cm^3
• Polarizability: 23.708965 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 238 °C; 236-238°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%