ethyl 4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoate

• ChemBase ID: 42398
• Molecular Formular: C16H17NO3
• Molecular Mass: 271.31108
• Monoisotopic Mass: 271.12084341
• SMILES: n1(c(cc(c1C)C=O)C)c1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)n1c(C)cc(c1C)C=O
• InChI: InChI=1S/C16H17NO3/c1-4-20-16(19)13-5-7-15(8-6-13)17-11(2)9-14(10-18)12(17)3/h5-10H,4H2,1-3H3
• InChIKey: INHIPLWUOJQIIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoate
• IUPAC Traditional name: ethyl 4-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate
• Synonyms: ethyl 4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzenecarboxylate; ethyl 4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoate; Ethyl 4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)-benzenecarboxylate; 4-(3-Formyl-2,5-dimethyl-pyrrol-1-yl)-benzoic acid ethyl ester

Database IDs

• CAS Number: 52034-37-4
• MDL Number: MFCD00022461
• PubChem SID: 162047161
• PubChem CID: 601797

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4066744
• LogD (pH = 7.4): 3.4066744
• Log P: 3.4066744
• Molar Refractivity: 89.4677 cm^3
• Polarizability: 29.993795 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C; 120 - 122 °C; 120-122°C
• Hydrophobicity(logP): 4.232

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%