5-ethyl-4-(methoxycarbonyl)-3-methyl-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 242220
• Molecular Formular: C10H13NO4
• Molecular Mass: 211.21452
• Monoisotopic Mass: 211.0844579
• SMILES: c1(c(c([nH]c1CC)C(=O)O)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(CC)[nH]c(c1C)C(=O)O
• InChI: InChI=1S/C10H13NO4/c1-4-6-7(10(14)15-3)5(2)8(11-6)9(12)13/h11H,4H2,1-3H3,(H,12,13)
• InChIKey: USHDUEUJFBPDNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-4-(methoxycarbonyl)-3-methyl-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 5-ethyl-4-(methoxycarbonyl)-3-methyl-1H-pyrrole-2-carboxylic acid
• Synonyms: 5-ethyl-4-(methoxycarbonyl)-3-methyl-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD06368827
• PubChem SID: 164298130
• PubChem CID: 2446824

CALCULATED PROPERTIES

• Acid pKa: 3.4709692
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.1498688
• LogD (pH = 7.4): -1.5141202
• Log P: 1.869696
• Molar Refractivity: 54.6907 cm^3
• Polarizability: 20.256256 Å^3
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.238

Product Information

• Purity: 95%