ethyl 4-formyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

• ChemBase ID: 11418
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: c1([nH]c(c(c1C)C=O)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c(c(c1C)C=O)C
• InChI: InChI=1S/C10H13NO3/c1-4-14-10(13)9-6(2)8(5-12)7(3)11-9/h5,11H,4H2,1-3H3
• InChIKey: CLJUICOFPKFFGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 2199-64-6
• MDL Number: MFCD00030384
• PubChem SID: 160974725
• PubChem CID: 137486

CALCULATED PROPERTIES

• Acid pKa: 11.304089
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7589004
• LogD (pH = 7.4): 1.7588536
• Log P: 1.758901
• Molar Refractivity: 54.2431 cm^3
• Polarizability: 19.76495 Å^3
• Polar Surface Area: 59.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-146°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 97%