5-(4-methoxyphenyl)-1,2-dimethyl-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 35202
• Molecular Formular: C14H15NO3
• Molecular Mass: 245.2738
• Monoisotopic Mass: 245.10519335
• SMILES: c1(c(n(c(c1)c1ccc(cc1)OC)C)C)C(=O)O
• Canonical SMILES: COc1ccc(cc1)c1cc(c(n1C)C)C(=O)O
• InChI: InChI=1S/C14H15NO3/c1-9-12(14(16)17)8-13(15(9)2)10-4-6-11(18-3)7-5-10/h4-8H,1-3H3,(H,16,17)
• InChIKey: RQXSMQCDNKIVQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methoxyphenyl)-1,2-dimethyl-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 5-(4-methoxyphenyl)-1,2-dimethylpyrrole-3-carboxylic acid
• Synonyms: 5-(4-Methoxyphenyl)-1,2-dimethyl-1H-pyrrole-3-carboxylic acid

Database IDs

• MDL Number: MFCD04154124
• PubChem SID: 160998509
• PubChem CID: 852906

CALCULATED PROPERTIES

• Acid pKa: 3.3806498
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.43743968
• LogD (pH = 7.4): -0.86422026
• Log P: 2.5435054
• Molar Refractivity: 69.5963 cm^3
• Polarizability: 27.340742 Å^3
• Polar Surface Area: 51.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false