4-acetyl-1-methyl-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 42047
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: c1(n(cc(c1)C(=O)C)C)C(=O)O
• Canonical SMILES: CC(=O)c1cc(n(c1)C)C(=O)O
• InChI: InChI=1S/C8H9NO3/c1-5(10)6-3-7(8(11)12)9(2)4-6/h3-4H,1-2H3,(H,11,12)
• InChIKey: FSBYELBMWQLEOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetyl-1-methyl-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 4-acetyl-1-methylpyrrole-2-carboxylic acid
• Synonyms: 4-Acetyl-1-methyl-1H-pyrrole-2-carboxylic acid

Database IDs

• CAS Number: 339011-93-7
• MDL Number: MFCD00665069
• PubChem SID: 162046810
• PubChem CID: 2764240

CALCULATED PROPERTIES

• Acid pKa: 3.3822458
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6925042
• LogD (pH = 7.4): -2.9952977
• Log P: 0.41203755
• Molar Refractivity: 43.25 cm^3
• Polarizability: 15.937853 Å^3
• Polar Surface Area: 59.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C; 187 - 189 °C; 187-189°C
• Hydrophobicity(logP): 0.743

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%