ethyl 2,4-dimethyl-5-(propanoyloxy)-1H-pyrrole-3-carboxylate

• ChemBase ID: 295691
• Molecular Formular: C12H17NO4
• Molecular Mass: 239.26768
• Monoisotopic Mass: 239.11575803
• SMILES: CCC(=O)Oc1c(c(c([nH]1)C)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1c(C)[nH]c(c1C)OC(=O)CC
• InChI: InChI=1S/C12H17NO4/c1-5-9(14)17-11-7(3)10(8(4)13-11)12(15)16-6-2/h13H,5-6H2,1-4H3
• InChIKey: TUAVIVZQPBRFOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,4-dimethyl-5-(propanoyloxy)-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: ethyl 2,4-dimethyl-5-(propanoyloxy)-1H-pyrrole-3-carboxylate
• Synonyms: Diethyl 2,4-dimethylpyrrole-3,5-dicarboxylate; 2,4-Dimethylpyrrole-3,5-dicarboxylic acid diethyl ester; 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: 180681222
• PubChem CID: 42552825

CALCULATED PROPERTIES

• Acid pKa: 11.381312
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.523485
• LogD (pH = 7.4): 2.5234456
• Log P: 2.5234854
• Molar Refractivity: 62.7942 cm^3
• Polarizability: 24.154095 Å^3
• Polar Surface Area: 68.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135-138°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%