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

• ChemBase ID: 35263
• Molecular Formular: C10H15NO3
• Molecular Mass: 197.231
• Monoisotopic Mass: 197.10519335
• SMILES: c1(c(n(c(c1)C)CCOC)C)C(=O)O
• Canonical SMILES: COCCn1c(C)cc(c1C)C(=O)O
• InChI: InChI=1S/C10H15NO3/c1-7-6-9(10(12)13)8(2)11(7)4-5-14-3/h6H,4-5H2,1-3H3,(H,12,13)
• InChIKey: FWVAXENAXYFLMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 1-(2-methoxyethyl)-2,5-dimethylpyrrole-3-carboxylic acid
• Synonyms: 1-(2-Methoxyethyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

Database IDs

• CAS Number: 876294-73-4
• MDL Number: MFCD09739087
• PubChem SID: 160998570
• PubChem CID: 16792288

CALCULATED PROPERTIES

• Acid pKa: 3.3910131
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8096292
• LogD (pH = 7.4): -2.1186337
• Log P: 1.2865361
• Molar Refractivity: 54.3126 cm^3
• Polarizability: 20.066956 Å^3
• Polar Surface Area: 51.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false