3-[5-(4-methylphenyl)-1H-pyrrol-2-yl]propanoic acid

• ChemBase ID: 13111
• Molecular Formular: C14H15NO2
• Molecular Mass: 229.2744
• Monoisotopic Mass: 229.11027873
• SMILES: c1cc([nH]c1c1ccc(cc1)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1ccc([nH]1)c1ccc(cc1)C
• InChI: InChI=1S/C14H15NO2/c1-10-2-4-11(5-3-10)13-8-6-12(15-13)7-9-14(16)17/h2-6,8,15H,7,9H2,1H3,(H,16,17)
• InChIKey: WZGDOFSPJPDKIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(4-methylphenyl)-1H-pyrrol-2-yl]propanoic acid
• IUPAC Traditional name: 3-[5-(4-methylphenyl)-1H-pyrrol-2-yl]propanoic acid
• Synonyms: 3-(5-p-Tolyl-1H-pyrrol-2-yl)-propionic acid

Database IDs

• CAS Number: 433233-80-8
• MDL Number: MFCD03110271
• PubChem SID: 160976418
• PubChem CID: 707478

CALCULATED PROPERTIES

• Acid pKa: 4.795917
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1984208
• LogD (pH = 7.4): 0.42375702
• Log P: 2.9801884
• Molar Refractivity: 66.8118 cm^3
• Polarizability: 26.787325 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false