3,4-diethyl 1-{2-[3,4-bis(ethoxycarbonyl)-2,5-dimethyl-1H-pyrrol-1-yl]ethyl}-2,5-dimethyl-1H-pyrrole-3,4-dicarboxylate

• ChemBase ID: 145416
• Molecular Formular: C26H36N2O8
• Molecular Mass: 504.57264
• Monoisotopic Mass: 504.24716612
• SMILES: CCOC(=O)c1c(n(c(c1C(=O)OCC)C)CCn1c(c(c(c1C)C(=O)OCC)C(=O)OCC)C)C
• Canonical SMILES: CCOC(=O)c1c(C(=O)OCC)c(n(c1C)CCn1c(C)c(c(c1C)C(=O)OCC)C(=O)OCC)C
• InChI: InChI=1S/C26H36N2O8/c1-9-33-23(29)19-15(5)27(16(6)20(19)24(30)34-10-2)13-14-28-17(7)21(25(31)35-11-3)22(18(28)8)26(32)36-12-4/h9-14H2,1-8H3
• InChIKey: LPSVSMWQRIEQQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-diethyl 1-{2-[3,4-bis(ethoxycarbonyl)-2,5-dimethyl-1H-pyrrol-1-yl]ethyl}-2,5-dimethyl-1H-pyrrole-3,4-dicarboxylate
• IUPAC Traditional name: 3,4-diethyl 1-{2-[3,4-bis(ethoxycarbonyl)-2,5-dimethylpyrrol-1-yl]ethyl}-2,5-dimethylpyrrole-3,4-dicarboxylate
• Synonyms: Tetraethyl 1,1′-ethylenebis(2,5-dimethyl-1H-pyrrole-3,4-dicarboxylate); 四乙基1,1′-乙烯双(2,5-二甲基氢吡咯-3,4-二羧酸)

Database IDs

• CAS Number: 131970-78-0
• MDL Number: MFCD00274281
• PubChem SID: 162239622; 24868560
• PubChem CID: 3449169

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.621472
• LogD (pH = 7.4): 4.621472
• Log P: 4.621472
• Molar Refractivity: 137.1524 cm^3
• Polarizability: 51.09264 Å^3
• Polar Surface Area: 115.06 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 195-198 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C26H36N2O8

DETAILS

Sigma Aldrich - 453099

Packaging
1, 5 g in glass bottle