ethyl 4-(2-hydroxy-5-methyl-3-nitrophenyl)-2,4-dioxobutanoate

• ChemBase ID: 43200
• Molecular Formular: C13H13NO7
• Molecular Mass: 295.24482
• Monoisotopic Mass: 295.06920176
• SMILES: c1(cc(cc(c1O)C(=O)CC(=O)C(=O)OCC)C)[N+](=O)[O-]
• Canonical SMILES: CCOC(=O)C(=O)CC(=O)c1cc(C)cc(c1O)[N+](=O)[O-]
• InChI: InChI=1S/C13H13NO7/c1-3-21-13(18)11(16)6-10(15)8-4-7(2)5-9(12(8)17)14(19)20/h4-5,17H,3,6H2,1-2H3
• InChIKey: CTRVSQSUFVRCOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2-hydroxy-5-methyl-3-nitrophenyl)-2,4-dioxobutanoate
• IUPAC Traditional name: ethyl 4-(2-hydroxy-5-methyl-3-nitrophenyl)-2,4-dioxobutanoate
• Synonyms: Ethyl 2,4-dioxo-4-(2-hydroxy-5-methyl-3-nitrophenyl)butanoate; Ethyl 4-(2-hydroxy-5-methyl-3-nitrophenyl)-2,4-dioxobutanoate

Database IDs

• CAS Number: 859843-60-0
• MDL Number: MFCD08443987
• PubChem SID: 162047963
• PubChem CID: 11197184

CALCULATED PROPERTIES

• Acid pKa: 7.4535775
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.2434535
• LogD (pH = 7.4): 2.9722128
• Log P: 3.248217
• Molar Refractivity: 72.0154 cm^3
• Polarizability: 26.716436 Å^3
• Polar Surface Area: 126.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118 °C; 116-118°C

Safety Information

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

Product Information

• Purity: >95%