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

• ChemBase ID: 274339
• Molecular Formular: C8H11NO2
• Molecular Mass: 153.17844
• Monoisotopic Mass: 153.0789786
• SMILES: c1([nH]c(c(c1C)C)C)C(=O)O
• Canonical SMILES: Cc1[nH]c(c(c1C)C)C(=O)O
• InChI: InChI=1S/C8H11NO2/c1-4-5(2)7(8(10)11)9-6(4)3/h9H,1-3H3,(H,10,11)
• InChIKey: MSCHSIGGQKWJIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00266483
• PubChem SID: 164330249
• PubChem CID: 10866539

CALCULATED PROPERTIES

• Molar Refractivity: 43.1826 cm^3
• Polarizability: 15.679014 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 3.4921622
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.1420906
• LogD (pH = 7.4): -1.5205933
• Log P: 1.857118

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 1.844

Product Information

• Purity: 95%