ethyl 4-(2-ethoxy-2-oxoethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

• ChemBase ID: 61613
• Molecular Formular: C13H19NO4
• Molecular Mass: 253.29426
• Monoisotopic Mass: 253.13140809
• SMILES: [nH]1c(c(c(c1C)CC(=O)OCC)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1c(C)[nH]c(c1C)C(=O)OCC
• InChI: InChI=1S/C13H19NO4/c1-5-17-11(15)7-10-8(3)12(14-9(10)4)13(16)18-6-2/h14H,5-7H2,1-4H3
• InChIKey: YPRDYGMRKUZRIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2-ethoxy-2-oxoethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: ethyl 4-(2-ethoxy-2-oxoethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
• Synonyms: Ethyl 4-(2-ethoxy-2-oxoethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

Database IDs

• CAS Number: 40345-42-4
• MDL Number: MFCD00159468
• PubChem SID: 162027354
• PubChem CID: 14840862

CALCULATED PROPERTIES

• Acid pKa: 12.69355
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1868489
• LogD (pH = 7.4): 2.186847
• Log P: 2.1868489
• Molar Refractivity: 68.4844 cm^3
• Polarizability: 25.998335 Å^3
• Polar Surface Area: 68.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >93%