ethyl 4-(4-acetyl-2-methoxy-5-nitrophenoxy)butanoate

• ChemBase ID: 159355
• Molecular Formular: C15H19NO7
• Molecular Mass: 325.31386
• Monoisotopic Mass: 325.11615195
• SMILES: c1(c(cc(c(c1)C(=O)C)[N+](=O)[O-])OCCCC(=O)OCC)OC
• Canonical SMILES: CCOC(=O)CCCOc1cc([N+](=O)[O-])c(cc1OC)C(=O)C
• InChI: InChI=1S/C15H19NO7/c1-4-22-15(18)6-5-7-23-14-9-12(16(19)20)11(10(2)17)8-13(14)21-3/h8-9H,4-7H2,1-3H3
• InChIKey: QFBXDFLAZPHMAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(4-acetyl-2-methoxy-5-nitrophenoxy)butanoate
• IUPAC Traditional name: ethyl 4-(4-acetyl-2-methoxy-5-nitrophenoxy)butanoate
• Synonyms: 4-(4-Acetyl-2-methoxy-5-nitrophenoxy)-butanoic Acid Ethyl Ester

Database IDs

• CAS Number: 1031702-80-3
• PubChem SID: 162253490
• PubChem CID: 71143209

CALCULATED PROPERTIES

• Acid pKa: 14.855353
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.6618942
• LogD (pH = 7.4): 1.6618942
• Log P: 1.6618942
• Molar Refractivity: 81.7686 cm^3
• Polarizability: 31.079247 Å^3
• Polar Surface Area: 107.65 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - A186515

A photolabile linker for the solid-phase synthesis of 4-substituted 1,2,3-triazoles.

REFERENCES

• Qvortrup, K. et al.; Chem. Commun. 47, 3278 (2011)