2,4-di-tert-butyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

• ChemBase ID: 92990
• Molecular Formular: C16H25NO4
• Molecular Mass: 295.374
• Monoisotopic Mass: 295.17835829
• SMILES: [nH]1c(c(C(=O)OC(C)(C)C)c(c1C(=O)OC(C)(C)C)C)C
• Canonical SMILES: O=C(c1[nH]c(c(c1C)C(=O)OC(C)(C)C)C)OC(C)(C)C
• InChI: InChI=1S/C16H25NO4/c1-9-11(13(18)20-15(3,4)5)10(2)17-12(9)14(19)21-16(6,7)8/h17H,1-8H3
• InChIKey: KQSCGNZQARWILK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-di-tert-butyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
• IUPAC Traditional name: 2,4-di-tert-butyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
• Synonyms: Di-(tert-butyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate 98%

Database IDs

• CAS Number: 94461-44-6
• MDL Number: MFCD00848353
• PubChem SID: 162079688
• PubChem CID: 40428943

CALCULATED PROPERTIES

• Acid pKa: 10.036527
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8009758
• LogD (pH = 7.4): 3.8001082
• Log P: 3.800987
• Molar Refractivity: 82.547 cm^3
• Polarizability: 31.484327 Å^3
• Polar Surface Area: 68.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153-155°C

Safety Information

• Storage Warning: Irritant