ethyl 4-formyl-1-methyl-1H-pyrrole-2-carboxylate

• ChemBase ID: 803098
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: n1(c(cc(c1)C=O)C(=O)OCC)C
• Canonical SMILES: Cn1cc(cc1C(=O)OCC)C=O
• InChI: InChI=1S/C9H11NO3/c1-3-13-9(12)8-4-7(6-11)5-10(8)2/h4-6H,3H2,1-2H3
• InChIKey: HENLOHXKKRWRLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-formyl-1-methyl-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: ethyl 4-formyl-1-methylpyrrole-2-carboxylate
• Synonyms: ETHYL 4-FORMYL-1-METHYL-1H-PYRROLE-2-CARBOXYLATE

Database IDs

• CAS Number: 113169-27-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2695944
• LogD (pH = 7.4): 1.2695944
• Log P: 1.2695944
• Molar Refractivity: 48.9489 cm^3
• Polarizability: 18.004925 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%