ethyl 5-formyl-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate

• ChemBase ID: 168240
• Molecular Formular: C13H17NO5
• Molecular Mass: 267.27778
• Monoisotopic Mass: 267.11067265
• SMILES: c1(c(c(c([nH]1)C=O)CCC(=O)OC)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c(c(c1C)CCC(=O)OC)C=O
• InChI: InChI=1S/C13H17NO5/c1-4-19-13(17)12-8(2)9(10(7-15)14-12)5-6-11(16)18-3/h7,14H,4-6H2,1-3H3
• InChIKey: FKTKTQYEWVQOAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-formyl-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: ethyl 5-formyl-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate
• Synonyms: 5-(Ethoxycarbonyl)-2-formyl-4-methyl-1H-pyrrole-3-propanoic Acid Methyl Ester

Database IDs

• CAS Number: 54278-05-6
• PubChem SID: 162262372
• PubChem CID: 15533557

CALCULATED PROPERTIES

• Acid pKa: 10.051627
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7075411
• LogD (pH = 7.4): 1.706703
• Log P: 1.7075518
• Molar Refractivity: 69.6486 cm^3
• Polarizability: 26.184095 Å^3
• Polar Surface Area: 85.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate
• Apperance: Brown Oil

DETAILS

Toronto Research Chemicals - E890515

Reagent used to synthesize many pyrrole derivatives