ethyl 2-amino-4-phenyl-1H-pyrrole-3-carboxylate

• ChemBase ID: 40744
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: c1(c(c[nH]c1N)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)[nH]cc1c1ccccc1
• InChI: InChI=1S/C13H14N2O2/c1-2-17-13(16)11-10(8-15-12(11)14)9-6-4-3-5-7-9/h3-8,15H,2,14H2,1H3
• InChIKey: YRZHKCQCHAZCNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-phenyl-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4-phenyl-1H-pyrrole-3-carboxylate
• Synonyms: Ethyl 2-amino-4-phenyl-1H-pyrrole-3-carboxylate

Database IDs

• CAS Number: 147353-77-3
• MDL Number: MFCD00171776
• PubChem SID: 162045507
• PubChem CID: 2763622

CALCULATED PROPERTIES

• Acid pKa: 13.831607
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.971003
• LogD (pH = 7.4): 2.971005
• Log P: 2.9710052
• Molar Refractivity: 66.6806 cm^3
• Polarizability: 26.400057 Å^3
• Polar Surface Area: 68.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 158 °C; 157-158°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%