4-[2-(4-chlorophenyl)acetyl]-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 39733
• Molecular Formular: C13H10ClNO3
• Molecular Mass: 263.6764
• Monoisotopic Mass: 263.03492087
• SMILES: c1(cc([nH]c1)C(=O)O)C(=O)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CC(=O)c1c[nH]c(c1)C(=O)O
• InChI: InChI=1S/C13H10ClNO3/c14-10-3-1-8(2-4-10)5-12(16)9-6-11(13(17)18)15-7-9/h1-4,6-7,15H,5H2,(H,17,18)
• InChIKey: BXRALDFDCADIHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-chlorophenyl)acetyl]-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 4-[2-(4-chlorophenyl)acetyl]-1H-pyrrole-2-carboxylic acid
• Synonyms: 4-[2-(4-Chlorophenyl)acetyl]-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD03001200
• PubChem SID: 161003040
• PubChem CID: 2763447

CALCULATED PROPERTIES

• Acid pKa: 3.5945933
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7261747
• LogD (pH = 7.4): -0.71812636
• Log P: 2.626746
• Molar Refractivity: 67.88 cm^3
• Polarizability: 25.614956 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 230 °C; 228-230°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%