3,4-dimethyl 2-(4-aminophenyl)-1-methyl-1H-pyrrole-3,4-dicarboxylate

• ChemBase ID: 257950
• Molecular Formular: C15H16N2O4
• Molecular Mass: 288.29854
• Monoisotopic Mass: 288.111007
• SMILES: c1(c(c(n(c1)C)c1ccc(N)cc1)C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1c(c2ccc(cc2)N)n(cc1C(=O)OC)C
• InChI: InChI=1S/C15H16N2O4/c1-17-8-11(14(18)20-2)12(15(19)21-3)13(17)9-4-6-10(16)7-5-9/h4-8H,16H2,1-3H3
• InChIKey: ULTVJMGWVJHDMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethyl 2-(4-aminophenyl)-1-methyl-1H-pyrrole-3,4-dicarboxylate
• IUPAC Traditional name: 3,4-dimethyl 2-(4-aminophenyl)-1-methylpyrrole-3,4-dicarboxylate
• Synonyms: dimethyl 2-(4-aminophenyl)-1-methyl-1H-pyrrole-3,4-dicarboxylate

Database IDs

• MDL Number: MFCD11505578
• PubChem SID: 164313860
• PubChem CID: 39870325

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0153174
• LogD (pH = 7.4): 2.0219748
• Log P: 2.0220604
• Molar Refractivity: 79.4782 cm^3
• Polarizability: 30.730736 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 1.689

Product Information

• Purity: 95%