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

• ChemBase ID: 80547
• Molecular Formular: C8H11NO2
• Molecular Mass: 153.17844
• Monoisotopic Mass: 153.0789786
• SMILES: n1(c(c(cc1C)C(=O)O)C)C
• Canonical SMILES: OC(=O)c1cc(n(c1C)C)C
• InChI: InChI=1S/C8H11NO2/c1-5-4-7(8(10)11)6(2)9(5)3/h4H,1-3H3,(H,10,11)
• InChIKey: JTEBLTWGSAXWEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,5-trimethyl-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 1,2,5-trimethylpyrrole-3-carboxylic acid
• Synonyms: 3-Carboxy-1,2,5-trimethyl-1H-pyrrole; 1,2,5-Trimethyl-1H-pyrrole-3-carboxylic acid

Database IDs

• CAS Number: 175276-50-3
• MDL Number: MFCD00203866
• PubChem SID: 162067667
• PubChem CID: 736491

CALCULATED PROPERTIES

• Acid pKa: 3.3915899
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7621024
• LogD (pH = 7.4): -2.0715146
• Log P: 1.3335116
• Molar Refractivity: 43.2691 cm^3
• Polarizability: 15.676015 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.824

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; TECH