ethyl 4-(2,5-dimethyl-1H-pyrrol-1-yl)benzoate

• ChemBase ID: 42397
• Molecular Formular: C15H17NO2
• Molecular Mass: 243.30098
• Monoisotopic Mass: 243.12592879
• SMILES: n1(c(ccc1C)C)c1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)n1c(C)ccc1C
• InChI: InChI=1S/C15H17NO2/c1-4-18-15(17)13-7-9-14(10-8-13)16-11(2)5-6-12(16)3/h5-10H,4H2,1-3H3
• InChIKey: FIQJDBIRRVQTJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2,5-dimethyl-1H-pyrrol-1-yl)benzoate
• IUPAC Traditional name: ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
• Synonyms: Ethyl 4-(2,5-dimethyl-1H-pyrrol-1-yl)-benzenecarboxylate; ethyl 4-(2,5-dimethyl-1H-pyrrol-1-yl)benzenecarboxylate; ethyl 4-(2,5-dimethyl-1H-pyrrol-1-yl)benzoate; Ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate

Database IDs

• CAS Number: 5159-70-6
• MDL Number: MFCD00022462
• PubChem SID: 162047160
• PubChem CID: 702059

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0809
• LogD (pH = 7.4): 3.0809
• Log P: 3.0809
• Molar Refractivity: 82.8837 cm^3
• Polarizability: 28.10871 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 90°C; 89-90°C; 90 - 92 °C; 90-92°C
• Hydrophobicity(logP): 4.691

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%