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

• ChemBase ID: 120611
• Molecular Formular: C14H15NO3
• Molecular Mass: 245.2738
• Monoisotopic Mass: 245.10519335
• SMILES: c1(c(n(c(c1)C)c1c(OC)cccc1)C)C(=O)O
• Canonical SMILES: COc1ccccc1n1c(C)cc(c1C)C(=O)O
• InChI: InChI=1S/C14H15NO3/c1-9-8-11(14(16)17)10(2)15(9)12-6-4-5-7-13(12)18-3/h4-8H,1-3H3,(H,16,17)
• InChIKey: RZQWEQFMIYFBCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03848151
• PubChem SID: 162214964
• PubChem CID: 757546

CALCULATED PROPERTIES

• Acid pKa: 3.3850338
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2526472
• LogD (pH = 7.4): -1.6616557
• Log P: 1.854
• Molar Refractivity: 79.8292 cm^3
• Polarizability: 26.683962 Å^3
• Polar Surface Area: 51.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.915

Product Information

• Purity: 95%