ethyl 5-formyl-1H-pyrrole-2-carboxylate

• ChemBase ID: 68070
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: [nH]1c(ccc1C=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc([nH]1)C=O
• InChI: InChI=1S/C8H9NO3/c1-2-12-8(11)7-4-3-6(5-10)9-7/h3-5,9H,2H2,1H3
• InChIKey: HTPFMOGFQKDFHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-formyl-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: ethyl 5-formyl-1H-pyrrole-2-carboxylate
• Synonyms: Ethyl 5-formyl-1H-pyrrole-2-carboxylate

Database IDs

• CAS Number: 7126-50-3
• MDL Number: MFCD00159462
• PubChem SID: 162033802
• PubChem CID: 321485

CALCULATED PROPERTIES

• Acid pKa: 9.103087
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9658244
• LogD (pH = 7.4): 0.95845264
• Log P: 0.96591944
• Molar Refractivity: 43.9297 cm^3
• Polarizability: 16.254435 Å^3
• Polar Surface Area: 59.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.273

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%