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

• ChemBase ID: 804421
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: [nH]1c(c(cc1)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)c1cc[nH]c1N
• InChI: InChI=1S/C7H10N2O2/c1-2-11-7(10)5-3-4-9-6(5)8/h3-4,9H,2,8H2,1H3
• InChIKey: XKJUSNOUOLSNJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-1H-pyrrole-3-carboxylate
• Synonyms: ETHYL 2-AMINO-1H-PYRROLE-3-CARBOXYLATE

Database IDs

• CAS Number: 108290-86-4

CALCULATED PROPERTIES

• Acid pKa: 13.895272
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3237765
• LogD (pH = 7.4): 1.3237797
• Log P: 1.32378
• Molar Refractivity: 41.5444 cm^3
• Polarizability: 15.475311 Å^3
• Polar Surface Area: 68.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%