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

• ChemBase ID: 13113
• Molecular Formular: C14H15NO3
• Molecular Mass: 245.2738
• Monoisotopic Mass: 245.10519335
• SMILES: c1c(ccc(c1)c1[nH]c(cc1)CCC(=O)O)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc([nH]1)CCC(=O)O
• InChI: InChI=1S/C14H15NO3/c1-18-12-6-2-10(3-7-12)13-8-4-11(15-13)5-9-14(16)17/h2-4,6-8,15H,5,9H2,1H3,(H,16,17)
• InChIKey: TWZMVQARIIRSDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(4-methoxyphenyl)-1H-pyrrol-2-yl]propanoic acid
• IUPAC Traditional name: 3-[5-(4-methoxyphenyl)-1H-pyrrol-2-yl]propanoic acid
• Synonyms: 3-[5-(4-Methoxy-phenyl)-1H-pyrrol-2-yl]-propionic acid

Database IDs

• MDL Number: MFCD02257801
• PubChem SID: 160976420
• PubChem CID: 687913

CALCULATED PROPERTIES

• Acid pKa: 4.5416355
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3065486
• LogD (pH = 7.4): -0.46591836
• Log P: 2.3090959
• Molar Refractivity: 68.2338 cm^3
• Polarizability: 27.51984 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false