ethyl 3,4,5-trimethyl-1H-pyrrole-2-carboxylate

• ChemBase ID: 295302
• Molecular Formular: C10H15NO2
• Molecular Mass: 181.2316
• Monoisotopic Mass: 181.11027873
• SMILES: CCOC(=O)c1c(c(c([nH]1)C)C)C
• Canonical SMILES: CCOC(=O)c1[nH]c(c(c1C)C)C
• InChI: InChI=1S/C10H15NO2/c1-5-13-10(12)9-7(3)6(2)8(4)11-9/h11H,5H2,1-4H3
• InChIKey: WBOGFZDTCIQHSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3,4,5-trimethyl-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: ethyl 3,4,5-trimethyl-1H-pyrrole-2-carboxylate
• Synonyms: 3,4,5-Trimethylpyrrole-2-carboxylic acid ethyl ester; Ethyl 3,4,5-trimethylpyrrole-2-carboxylate; 3,4,5-三甲基吡咯-2-甲酸乙酯

Database IDs

• CAS Number: 2199-46-4
• MDL Number: MFCD00051948
• Beilstein Number: 132613
• PubChem SID: 180680833
• PubChem CID: 137479

CALCULATED PROPERTIES

• Acid pKa: 14.98533
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5598202
• LogD (pH = 7.4): 2.5598202
• Log P: 2.5598202
• Molar Refractivity: 52.7003 cm^3
• Polarizability: 19.597557 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-128°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%