ethyl 5-{[5-(ethoxycarbonyl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl}-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate

• ChemBase ID: 150791
• Molecular Formular: C21H30N2O4
• Molecular Mass: 374.4739
• Monoisotopic Mass: 374.22055745
• SMILES: CCc1c(c([nH]c1Cc1c(c(c([nH]1)C(=O)OCC)C)CC)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1[nH]c(c(c1C)CC)Cc1[nH]c(c(c1CC)C)C(=O)OCC
• InChI: InChI=1S/C21H30N2O4/c1-7-14-12(5)18(20(24)26-9-3)22-16(14)11-17-15(8-2)13(6)19(23-17)21(25)27-10-4/h22-23H,7-11H2,1-6H3
• InChIKey: BPMQEODKNZPRMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-{[5-(ethoxycarbonyl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl}-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: ethyl 5-{[5-(ethoxycarbonyl)-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl}-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate
• Synonyms: Diethyl 5,5′-methylenebis(4-ethyl-3-methyl-2-pyrrolecarboxylate); 5,5'-亚甲基双(4-乙基-3-甲基-2-吡咯羧酸二乙酯)

Database IDs

• CAS Number: 6305-93-7
• MDL Number: MFCD00111569
• PubChem SID: 162244951; 24863609
• PubChem CID: 229260

CALCULATED PROPERTIES

• Acid pKa: 13.912427
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.183596
• LogD (pH = 7.4): 5.183596
• Log P: 5.183596
• Molar Refractivity: 108.0018 cm^3
• Polarizability: 40.38085 Å^3
• Polar Surface Area: 84.18 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 128-129 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: 97%
• Empirical Formula (Hill Notation): C21H30N2O4
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - 379085

Packaging
1 g in glass bottle
250 mg in glass bottle