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

• ChemBase ID: 289496
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: O=C(c1ccc(N)[nH]1)OCC
• Canonical SMILES: CCOC(=O)c1ccc([nH]1)N
• InChI: InChI=1S/C7H10N2O2/c1-2-11-7(10)5-3-4-6(8)9-5/h3-4,9H,2,8H2,1H3
• InChIKey: BZAJPZLNUKGPFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 755750-25-5
• PubChem SID: 180675027
• PubChem CID: 12066244

CALCULATED PROPERTIES

• Acid pKa: 12.91522
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.59359175
• LogD (pH = 7.4): 0.5937775
• Log P: 0.59378105
• Molar Refractivity: 41.4219 cm^3
• Polarizability: 15.4738865 Å^3
• Polar Surface Area: 68.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%