4-methyl-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 174320
• Molecular Formular: C6H7NO2
• Molecular Mass: 125.12528
• Monoisotopic Mass: 125.04767847
• SMILES: c1(c(c[nH]c1)C(=O)O)C
• Canonical SMILES: Cc1c[nH]cc1C(=O)O
• InChI: InChI=1S/C6H7NO2/c1-4-2-7-3-5(4)6(8)9/h2-3,7H,1H3,(H,8,9)
• InChIKey: FXPOCCDGHHTZAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 4-methyl-1H-pyrrole-3-carboxylic acid
• Synonyms: 4-Methylpyrrole-3-carboxylic acid,; 3-Methyl-4-pyrrolylcarboxylic Acid; 3-Methylpyrrole-4-carboxylic Acid; 4-Methyl-3-pyrrolecarboxylic Acid; NSC 120446; 4-Methyl-1H-pyrrole-3-carboxylic acid

Database IDs

• CAS Number: 64276-66-0
• MDL Number: MFCD00030418
• PubChem SID: 164230230
• PubChem CID: 274408

CALCULATED PROPERTIES

• Acid pKa: 3.3567796
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.9047089
• LogD (pH = 7.4): -2.1893063
• Log P: 1.2241342
• Molar Refractivity: 33.1142 cm^3
• Polarizability: 12.1691885 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.946

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - M326570

β,β-disubstituted pyrrole used as a fluorescent biosensor as well as building blocks in the preparation of pharmecuetical compounds.

REFERENCES

• Guimaraes, J.C. et al.: Mat. Sci. Eng. C: Mat. Biol. Appl., 28, 1076 (2008)