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

• ChemBase ID: 289424
• Molecular Formular: C8H9NO4
• Molecular Mass: 183.16136
• Monoisotopic Mass: 183.05315777
• SMILES: O=C(c1cc(C(=O)OC)c[nH]1)OC
• Canonical SMILES: COC(=O)c1[nH]cc(c1)C(=O)OC
• InChI: InChI=1S/C8H9NO4/c1-12-7(10)5-3-6(9-4-5)8(11)13-2/h3-4,9H,1-2H3
• InChIKey: QQPMGRCCMQUJJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl 1H-pyrrole-2,4-dicarboxylate
• IUPAC Traditional name: 2,4-dimethyl 1H-pyrrole-2,4-dicarboxylate
• Synonyms: Dimethyl 1H-pyrrole-2,4-dicarboxylate

Database IDs

• CAS Number: 2818-07-7
• PubChem SID: 180674955
• PubChem CID: 12317089

CALCULATED PROPERTIES

• Acid pKa: 8.321822
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.97945523
• LogD (pH = 7.4): 0.9329049
• Log P: 0.98008496
• Molar Refractivity: 44.7449 cm^3
• Polarizability: 16.995815 Å^3
• Polar Surface Area: 68.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%