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

• ChemBase ID: 152887
• Molecular Formular: C17H19NO6
• Molecular Mass: 333.33586
• Monoisotopic Mass: 333.12123733
• SMILES: CCOC(=O)c1c(c(c(n1Cc1ccccc1)C(=O)OCC)O)O
• Canonical SMILES: CCOC(=O)c1c(O)c(c(n1Cc1ccccc1)C(=O)OCC)O
• InChI: InChI=1S/C17H19NO6/c1-3-23-16(21)12-14(19)15(20)13(17(22)24-4-2)18(12)10-11-8-6-5-7-9-11/h5-9,19-20H,3-4,10H2,1-2H3
• InChIKey: AXYCCUUFBQELMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-diethyl 1-benzyl-3,4-dihydroxy-1H-pyrrole-2,5-dicarboxylate
• IUPAC Traditional name: 2,5-diethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate
• Synonyms: Diethyl 1-benzyl-3,4-dihydroxy-1H-pyrrole-2,5-dicarboxylate; 1-苄基-3,4-二羟基-1H-吡咯-2,5-二羧酸乙酯

Database IDs

• CAS Number: 376395-32-3
• MDL Number: MFCD05664246
• PubChem SID: 162247030; 24874768
• PubChem CID: 54682554

CALCULATED PROPERTIES

• Acid pKa: 8.481104
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.25428
• LogD (pH = 7.4): 4.2211347
• Log P: 4.2547207
• Molar Refractivity: 87.5907 cm^3
• Polarizability: 33.20809 Å^3
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143-146 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C17H19NO6

DETAILS

Sigma Aldrich - 571903

Application
Starting material for substituted 3,4-ethylenedioxypyrroles.
Packaging
1, 5 g in glass bottle