4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 260426
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: c1(c(c(c([nH]1)C)C(=O)C)CCC)C(=O)O
• Canonical SMILES: CCCc1c(C(=O)C)c([nH]c1C(=O)O)C
• InChI: InChI=1S/C11H15NO3/c1-4-5-8-9(7(3)13)6(2)12-10(8)11(14)15/h12H,4-5H2,1-3H3,(H,14,15)
• InChIKey: DAQAQWGFAZEZLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carboxylic acid
• Synonyms: 4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD12197202
• PubChem SID: 164316336
• PubChem CID: 45791580

CALCULATED PROPERTIES

• Acid pKa: 3.4725826
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.22753577
• LogD (pH = 7.4): -1.592909
• Log P: 1.7904816
• Molar Refractivity: 57.7462 cm^3
• Polarizability: 21.3509 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 1.663

Product Information

• Purity: 95%