2,4-dimethyl 3-methyl-1H-pyrrole-2,4-dicarboxylate

• ChemBase ID: 802865
• Molecular Formular: C9H11NO4
• Molecular Mass: 197.18794
• Monoisotopic Mass: 197.06880784
• SMILES: [nH]1c(c(c(c1)C(=O)OC)C)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]cc(c1C)C(=O)OC
• InChI: InChI=1S/C9H11NO4/c1-5-6(8(11)13-2)4-10-7(5)9(12)14-3/h4,10H,1-3H3
• InChIKey: QUIWKVDFKYXEFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl 3-methyl-1H-pyrrole-2,4-dicarboxylate
• IUPAC Traditional name: 2,4-dimethyl 3-methyl-1H-pyrrole-2,4-dicarboxylate
• Synonyms: 3-METHYLPYRROLE-2,4-DICARBOXYLIC ACID DIMETHYL ESTER

Database IDs

• CAS Number: 3780-42-5

CALCULATED PROPERTIES

• Acid pKa: 9.694597
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4934796
• LogD (pH = 7.4): 1.4913901
• Log P: 1.4935063
• Molar Refractivity: 49.7861 cm^3
• Polarizability: 18.744469 Å^3
• Polar Surface Area: 68.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%