ethyl 3-formyl-1H-pyrrole-2-carboxylate

• ChemBase ID: 291976
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: CCOC(=O)c1c(C=O)cc[nH]1
• Canonical SMILES: CCOC(=O)c1[nH]ccc1C=O
• InChI: InChI=1S/C8H9NO3/c1-2-12-8(11)7-6(5-10)3-4-9-7/h3-5,9H,2H2,1H3
• InChIKey: DHBCCUBZOOUZAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-formyl-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: ethyl 3-formyl-1H-pyrrole-2-carboxylate
• Synonyms: Ethyl 3-formyl-1H-pyrrole-2-carboxylate

Database IDs

• CAS Number: 36131-43-8
• MDL Number: MFCD13178593
• PubChem SID: 180677507
• PubChem CID: 12572341

CALCULATED PROPERTIES

• Acid pKa: 10.160277
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0459092
• LogD (pH = 7.4): 1.0451928
• Log P: 1.0459183
• Molar Refractivity: 44.0522 cm^3
• Polarizability: 16.255766 Å^3
• Polar Surface Area: 59.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%