ethyl 2-amino-4-(3-chlorothiophen-2-yl)-1H-pyrrole-3-carboxylate

• ChemBase ID: 40241
• Molecular Formular: C11H11ClN2O2S
• Molecular Mass: 270.73524
• Monoisotopic Mass: 270.02297628
• SMILES: c1(c(c([nH]c1)N)C(=O)OCC)c1c(ccs1)Cl
• Canonical SMILES: CCOC(=O)c1c(N)[nH]cc1c1sccc1Cl
• InChI: InChI=1S/C11H11ClN2O2S/c1-2-16-11(15)8-6(5-14-10(8)13)9-7(12)3-4-17-9/h3-5,14H,2,13H2,1H3
• InChIKey: RFBNTDJQSDBZEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-(3-chlorothiophen-2-yl)-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4-(3-chlorothiophen-2-yl)-1H-pyrrole-3-carboxylate
• Synonyms: Ethyl 2-amino-4-(3-chloro-2-thienyl)-1H-pyrrole-3-carboxylate

Database IDs

• CAS Number: 338982-14-2
• MDL Number: MFCD00794239
• PubChem SID: 162045004
• PubChem CID: 2769020

CALCULATED PROPERTIES

• Acid pKa: 12.550602
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3521965
• LogD (pH = 7.4): 3.352195
• Log P: 3.352198
• Molar Refractivity: 68.3753 cm^3
• Polarizability: 26.969446 Å^3
• Polar Surface Area: 68.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207 °C; 205-207°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%