3-[4-(benzyloxy)-5-methoxy-2-nitrophenyl]-2-oxopropanoic acid

• ChemBase ID: 161796
• Molecular Formular: C17H15NO7
• Molecular Mass: 345.3035
• Monoisotopic Mass: 345.08485183
• SMILES: c1c(c(cc(c1CC(=O)C(=O)O)[N+](=O)[O-])OCc1ccccc1)OC
• Canonical SMILES: COc1cc(CC(=O)C(=O)O)c(cc1OCc1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C17H15NO7/c1-24-15-8-12(7-14(19)17(20)21)13(18(22)23)9-16(15)25-10-11-5-3-2-4-6-11/h2-6,8-9H,7,10H2,1H3,(H,20,21)
• InChIKey: WVMOIIQOERAKJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(benzyloxy)-5-methoxy-2-nitrophenyl]-2-oxopropanoic acid
• IUPAC Traditional name: 3-[4-(benzyloxy)-5-methoxy-2-nitrophenyl]-2-oxopropanoic acid
• Synonyms: 5-Methoxy-2-nitro-α-oxo-4-(phenylmethoxy)benzenepropanoic Acid; 4-Benzyloxy-3-methoxy-6-nitrophenylpyruvic Acid

Database IDs

• CAS Number: 2495-79-6
• PubChem SID: 162255931
• PubChem CID: 3312776

CALCULATED PROPERTIES

• Acid pKa: 2.0201435
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.045926344
• LogD (pH = 7.4): -0.27406606
• Log P: 3.2493286
• Molar Refractivity: 87.5753 cm^3
• Polarizability: 33.036324 Å^3
• Polar Surface Area: 118.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetic Acid; Chloroform; Methanol
• Apperance: Yellow Crystals
• Melting Point: 157-159°C