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

• ChemBase ID: 255396
• Molecular Formular: C15H17NO2
• Molecular Mass: 243.30098
• Monoisotopic Mass: 243.12592879
• SMILES: c1(c(n(c(c1)C)C(c1ccccc1)C)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc(n(c1C)C(c1ccccc1)C)C
• InChI: InChI=1S/C15H17NO2/c1-10-9-14(15(17)18)12(3)16(10)11(2)13-7-5-4-6-8-13/h4-9,11H,1-3H3,(H,17,18)
• InChIKey: LIGPYNGZDCKPFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09732476
• PubChem SID: 164311306
• PubChem CID: 16785738

CALCULATED PROPERTIES

• Acid pKa: 3.3903282
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3777399
• LogD (pH = 7.4): 0.06921966
• Log P: 3.4745598
• Molar Refractivity: 72.3005 cm^3
• Polarizability: 27.087145 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 3.901

Product Information

• Purity: 95%