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

• ChemBase ID: 54984
• Molecular Formular: C14H21NO4
• Molecular Mass: 267.32084
• Monoisotopic Mass: 267.14705816
• SMILES: c1(c(C)c(c([nH]1)C)CCC(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(C)[nH]c(c1C)C(=O)OCC
• InChI: InChI=1S/C14H21NO4/c1-5-18-12(16)8-7-11-9(3)13(15-10(11)4)14(17)19-6-2/h15H,5-8H2,1-4H3
• InChIKey: ZYNJVGCLOFPWFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(3-ethoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: ethyl 4-(3-ethoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
• Synonyms: Ethyl 3-[2,4-dimethyl-5-(ethoxycarbonyl)-1H-pyrrol-3-yl]propanoate; Ethyl 3,5-dimethyl-4-(3-ethoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate; Ethyl 2,4-dimethyl-5-(ethoxycarbonyl)-3-pyrrolepropionate; Ethyl 4-(3-ethoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate; 2,4-二甲基-5-(乙氧羰基)-3-吡咯丙酸乙酯

Database IDs

• CAS Number: 54278-10-3
• MDL Number: MFCD00010644
• PubChem SID: 24857371; 162059747
• PubChem CID: 291761

CALCULATED PROPERTIES

• Acid pKa: 13.795816
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6314178
• LogD (pH = 7.4): 2.6314175
• Log P: 2.6314178
• Molar Refractivity: 73.0854 cm^3
• Polarizability: 27.832367 Å^3
• Polar Surface Area: 68.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-77 °C(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• 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%; 99%
• Empirical Formula (Hill Notation): C14H21NO4

DETAILS

Sigma Aldrich - 288934

Packaging
1 g in glass bottle