ethyl 1H-pyrrole-3-carboxylate

• ChemBase ID: 288207
• Molecular Formular: C7H9NO2
• Molecular Mass: 139.15186
• Monoisotopic Mass: 139.06332853
• SMILES: CCOC(=O)c1c[nH]cc1
• Canonical SMILES: CCOC(=O)c1c[nH]cc1
• InChI: InChI=1S/C7H9NO2/c1-2-10-7(9)6-3-4-8-5-6/h3-5,8H,2H2,1H3
• InChIKey: ICJYWDHNTMJKFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 37964-17-3
• MDL Number: MFCD10000696
• PubChem SID: 180673738
• PubChem CID: 13070719

CALCULATED PROPERTIES

• Acid pKa: 13.516665
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4134148
• LogD (pH = 7.4): 1.4134145
• Log P: 1.4134148
• Molar Refractivity: 37.5907 cm^3
• Polarizability: 14.317023 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%