2,4-diethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

• ChemBase ID: 74000
• Molecular Formular: C12H17NO4
• Molecular Mass: 239.26768
• Monoisotopic Mass: 239.11575803
• SMILES: [nH]1c(c(c(c1C)C(=O)OCC)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c(c(c1C)C(=O)OCC)C
• InChI: InChI=1S/C12H17NO4/c1-5-16-11(14)9-7(3)10(13-8(9)4)12(15)17-6-2/h13H,5-6H2,1-4H3
• InChIKey: XSBSXJAYEPDGSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-diethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
• IUPAC Traditional name: 2,4-diethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
• Synonyms: diethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate; Diethyl 2,4-dimethylpyrrole-3,5-dicarboxylate 98%; Diethyl 2,4-dimethylpyrrole-3,5-dicarboxylate; Diethyl 2,4-dimethylpyrrole-3,5-dicarboxylate; 2,4-二甲基吡咯-3,5-二羧酸二乙酯

Database IDs

• CAS Number: 2436-79-5
• EC Number: 219-431-2
• MDL Number: MFCD00005218
• PubChem SID: 24894282; 162038919
• PubChem CID: 75526

CALCULATED PROPERTIES

• Acid pKa: 10.062893
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4066732
• LogD (pH = 7.4): 2.4058564
• Log P: 2.4066837
• Molar Refractivity: 64.433 cm^3
• Polarizability: 24.150711 Å^3
• Polar Surface Area: 68.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135-136 °C(lit.); 136-138°C

Safety Information

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

Pharmacology Properties

• Gene Information: rat ... Grm1(24414)

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C12H17NO4

DETAILS

Sigma Aldrich - D93201

Packaging
5, 25 g in glass bottle