ethyl 3-amino-5-phenyl-1H-pyrrole-2-carboxylate

• ChemBase ID: 44137
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: c1([nH]c(cc1N)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c(cc1N)c1ccccc1
• InChI: InChI=1S/C13H14N2O2/c1-2-17-13(16)12-10(14)8-11(15-12)9-6-4-3-5-7-9/h3-8,15H,2,14H2,1H3
• InChIKey: DJUKQRWPMVBJPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-5-phenyl-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: ethyl 3-amino-5-phenyl-1H-pyrrole-2-carboxylate
• Synonyms: Ethyl 3-amino-5-phenyl-1H-pyrrole-2-carboxylate

Database IDs

• CAS Number: 237435-27-7
• MDL Number: MFCD11841003
• PubChem SID: 162048900
• PubChem CID: 10751930

CALCULATED PROPERTIES

• Acid pKa: 14.255993
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7217164
• LogD (pH = 7.4): 2.7217164
• Log P: 2.7217164
• Molar Refractivity: 67.1823 cm^3
• Polarizability: 26.390274 Å^3
• Polar Surface Area: 68.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 153 °C; 152-153°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%