3-(2,5-dimethyl-1H-pyrrol-1-yl)-4-methoxybenzoic acid

• ChemBase ID: 245887
• Molecular Formular: C14H15NO3
• Molecular Mass: 245.2738
• Monoisotopic Mass: 245.10519335
• SMILES: n1(c2cc(C(=O)O)ccc2OC)c(ccc1C)C
• Canonical SMILES: COc1ccc(cc1n1c(C)ccc1C)C(=O)O
• InChI: InChI=1S/C14H15NO3/c1-9-4-5-10(2)15(9)12-8-11(14(16)17)6-7-13(12)18-3/h4-8H,1-3H3,(H,16,17)
• InChIKey: XDAHKNCENUBZIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethyl-1H-pyrrol-1-yl)-4-methoxybenzoic acid
• IUPAC Traditional name: 3-(2,5-dimethylpyrrol-1-yl)-4-methoxybenzoic acid
• Synonyms: 3-(2,5-dimethyl-1H-pyrrol-1-yl)-4-methoxybenzoic acid

Database IDs

• MDL Number: MFCD19182777
• PubChem SID: 164301797
• PubChem CID: 55229559

CALCULATED PROPERTIES

• Acid pKa: 4.2619033
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5930645
• LogD (pH = 7.4): -1.1750096
• Log P: 1.854
• Molar Refractivity: 79.8292 cm^3
• Polarizability: 26.6791 Å^3
• Polar Surface Area: 51.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.241

Product Information

• Purity: 95%