1,2,4-trimethyl-5-phenyl-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 35228
• Molecular Formular: C14H15NO2
• Molecular Mass: 229.2744
• Monoisotopic Mass: 229.11027873
• SMILES: c1(c(n(c(c1C)c1ccccc1)C)C)C(=O)O
• Canonical SMILES: OC(=O)c1c(C)n(c(c1C)c1ccccc1)C
• InChI: InChI=1S/C14H15NO2/c1-9-12(14(16)17)10(2)15(3)13(9)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,16,17)
• InChIKey: KNTRJGNNOUVCOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4-trimethyl-5-phenyl-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 1,2,4-trimethyl-5-phenylpyrrole-3-carboxylic acid
• Synonyms: 1,2,4-Trimethyl-5-phenyl-1H-pyrrole-3-carboxylic acid

Database IDs

• MDL Number: MFCD04154125
• PubChem SID: 160998535
• PubChem CID: 852907

CALCULATED PROPERTIES

• Acid pKa: 3.1644833
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9040141
• LogD (pH = 7.4): -0.23688537
• Log P: 3.2145982
• Molar Refractivity: 68.1743 cm^3
• Polarizability: 26.60336 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false