ethyl 4-methyl-1H-pyrrole-3-carboxylate

• ChemBase ID: 296010
• Molecular Formular: C8H11NO2
• Molecular Mass: 153.17844
• Monoisotopic Mass: 153.0789786
• SMILES: CCOC(=O)c1c[nH]cc1C
• Canonical SMILES: CCOC(=O)c1c[nH]cc1C
• InChI: InChI=1S/C8H11NO2/c1-3-11-8(10)7-5-9-4-6(7)2/h4-5,9H,3H2,1-2H3
• InChIKey: MMDOYVVZUVZLHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-methyl-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: ethyl 4-methyl-1H-pyrrole-3-carboxylate
• Synonyms: 4-Methylpyrrole-3-carboxylic acid ethyl ester; Ethyl 4-methylpyrrole-3-carboxylate; Ethyl 4-Methyl-1H-pyrrole-3-carboxylate; 4-甲基吡咯-3-甲酸乙酯

Database IDs

• CAS Number: 2199-49-7
• MDL Number: MFCD00030417
• PubChem SID: 180681541
• PubChem CID: 235044

CALCULATED PROPERTIES

• Acid pKa: 14.711712
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9268363
• LogD (pH = 7.4): 1.9268363
• Log P: 1.9268363
• Molar Refractivity: 42.6319 cm^3
• Polarizability: 16.076513 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-75°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%