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

• ChemBase ID: 40984
• Molecular Formular: C13H13ClN2O2
• Molecular Mass: 264.70752
• Monoisotopic Mass: 264.06655535
• SMILES: c1(c(c[nH]c1N)c1ccc(cc1)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)[nH]cc1c1ccc(cc1)Cl
• InChI: InChI=1S/C13H13ClN2O2/c1-2-18-13(17)11-10(7-16-12(11)15)8-3-5-9(14)6-4-8/h3-7,16H,2,15H2,1H3
• InChIKey: NQNSZJDUQCPCEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00244763
• PubChem SID: 162045747
• PubChem CID: 2763738

CALCULATED PROPERTIES

• Acid pKa: 13.826843
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.5750477
• LogD (pH = 7.4): 3.5750496
• Log P: 3.5750499
• Molar Refractivity: 71.4854 cm^3
• Polarizability: 28.249392 Å^3
• Polar Surface Area: 68.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146 °C; 144-146°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%