4-(ethoxycarbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 18731
• Molecular Formular: C10H13NO4
• Molecular Mass: 211.21452
• Monoisotopic Mass: 211.0844579
• SMILES: c1(c(c([nH]c1C)C(=O)O)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(C)[nH]c(c1C)C(=O)O
• InChI: InChI=1S/C10H13NO4/c1-4-15-10(14)7-5(2)8(9(12)13)11-6(7)3/h11H,4H2,1-3H3,(H,12,13)
• InChIKey: DXKYHAPIBYYLJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(ethoxycarbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 4-(ethoxycarbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
• Synonyms: 4-(ethoxycarbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid; 3,5-Dimethyl-1H-pyrrole-2,4-dicarboxylic acid 4-ethyl ester

Database IDs

• CAS Number: 5442-91-1
• MDL Number: MFCD00030408
• PubChem SID: 160982038
• PubChem CID: 224709

CALCULATED PROPERTIES

• Acid pKa: 3.4733515
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3132963
• LogD (pH = 7.4): -1.6791625
• Log P: 1.7039816
• Molar Refractivity: 54.9153 cm^3
• Polarizability: 20.256826 Å^3
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Partition Coefficient: 1.312
• Hydrophobicity(logP): 2.238

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%