2,5-dimethyl 1-benzyl-3,4-dihydroxy-1H-pyrrole-2,5-dicarboxylate

• ChemBase ID: 805371
• Molecular Formular: C15H15NO6
• Molecular Mass: 305.2827
• Monoisotopic Mass: 305.08993721
• SMILES: n1(c(c(c(c1C(=O)OC)O)O)C(=O)OC)Cc1ccccc1
• Canonical SMILES: COC(=O)c1c(O)c(c(n1Cc1ccccc1)C(=O)OC)O
• InChI: InChI=1S/C15H15NO6/c1-21-14(19)10-12(17)13(18)11(15(20)22-2)16(10)8-9-6-4-3-5-7-9/h3-7,17-18H,8H2,1-2H3
• InChIKey: BWSGIPNBEQVHHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl 1-benzyl-3,4-dihydroxy-1H-pyrrole-2,5-dicarboxylate
• IUPAC Traditional name: 2,5-dimethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate
• Synonyms: 2,5-DIMETHYL 1-BENZYL-3,4-DIHYDROXY-1H-PYRROLE-2,5-DICARBOXYLATE

Database IDs

• CAS Number: 148528-45-4

CALCULATED PROPERTIES

• Acid pKa: 8.48412
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5406675
• LogD (pH = 7.4): 3.5077415
• Log P: 3.5411046
• Molar Refractivity: 78.0935 cm^3
• Polarizability: 29.55149 Å^3
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%