4-[(2-methoxyethoxy)carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 258084
• Molecular Formular: C11H15NO5
• Molecular Mass: 241.2405
• Monoisotopic Mass: 241.09502259
• SMILES: c1(c(c([nH]c1C)C(=O)O)C)C(=O)OCCOC
• Canonical SMILES: COCCOC(=O)c1c(C)[nH]c(c1C)C(=O)O
• InChI: InChI=1S/C11H15NO5/c1-6-8(11(15)17-5-4-16-3)7(2)12-9(6)10(13)14/h12H,4-5H2,1-3H3,(H,13,14)
• InChIKey: MQOBJHKKDPTKHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methoxyethoxy)carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 4-[(2-methoxyethoxy)carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
• Synonyms: 4-[(2-methoxyethoxy)carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD11814079
• PubChem SID: 164313994
• PubChem CID: 39870373

CALCULATED PROPERTIES

• Acid pKa: 3.4733446
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.71708626
• LogD (pH = 7.4): -2.0829475
• Log P: 1.3001981
• Molar Refractivity: 61.2102 cm^3
• Polarizability: 22.828135 Å^3
• Polar Surface Area: 88.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 1.329

Product Information

• Purity: 95%