ethyl 3-(5-formyl-2,4-dimethyl-1H-pyrrol-3-yl)propanoate

• ChemBase ID: 92037
• Molecular Formular: C12H17NO3
• Molecular Mass: 223.26828
• Monoisotopic Mass: 223.12084341
• SMILES: [nH]1c(c(c(c1C=O)C)CCC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CCc1c(C)[nH]c(c1C)C=O
• InChI: InChI=1S/C12H17NO3/c1-4-16-12(15)6-5-10-8(2)11(7-14)13-9(10)3/h7,13H,4-6H2,1-3H3
• InChIKey: NECQDWYVPWLBTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(5-formyl-2,4-dimethyl-1H-pyrrol-3-yl)propanoate
• IUPAC Traditional name: ethyl 3-(5-formyl-2,4-dimethyl-1H-pyrrol-3-yl)propanoate
• Synonyms: 3-[2-(Ethoxycarbonyl)ethyl]-2,4-dimethyl-5-formyl-1H-pyrrole; Ethyl 3-(2,4-dimethyl-5-formyl-1H-pyrrol-3-yl)propanoate

Database IDs

• CAS Number: 21603-70-3
• MDL Number: MFCD03426225
• PubChem SID: 162078735
• PubChem CID: 1501889

CALCULATED PROPERTIES

• Acid pKa: 15.247337
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9836351
• LogD (pH = 7.4): 1.9836351
• Log P: 1.9836351
• Molar Refractivity: 62.8955 cm^3
• Polarizability: 23.449133 Å^3
• Polar Surface Area: 59.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant