ethyl 3-(hydroxymethyl)-1H-pyrrole-2-carboxylate

• ChemBase ID: 293376
• Molecular Formular: C8H11NO3
• Molecular Mass: 169.17784
• Monoisotopic Mass: 169.07389322
• SMILES: O=C(c1c(CO)cc[nH]1)OCC
• Canonical SMILES: CCOC(=O)c1[nH]ccc1CO
• InChI: InChI=1S/C8H11NO3/c1-2-12-8(11)7-6(5-10)3-4-9-7/h3-4,9-10H,2,5H2,1H3
• InChIKey: WCYXMMUKYMVJKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(hydroxymethyl)-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: ethyl 3-(hydroxymethyl)-1H-pyrrole-2-carboxylate
• Synonyms: Ethyl 3-(hydroxymethyl)-1H-pyrrole-2-carboxylate

Database IDs

• CAS Number: 75448-69-0
• PubChem SID: 180678907
• PubChem CID: 71748348

CALCULATED PROPERTIES

• Acid pKa: 12.072946
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5660661
• LogD (pH = 7.4): 0.5660573
• Log P: 0.5660662
• Molar Refractivity: 44.2841 cm^3
• Polarizability: 16.802368 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%