methyl 4-acetamido-2-methoxy-5-nitrobenzoate

• ChemBase ID: 147803
• Molecular Formular: C11H12N2O6
• Molecular Mass: 268.22278
• Monoisotopic Mass: 268.06953611
• SMILES: CC(=O)Nc1cc(c(cc1[N+](=O)[O-])C(=O)OC)OC
• Canonical SMILES: COC(=O)c1cc([N+](=O)[O-])c(cc1OC)NC(=O)C
• InChI: InChI=1S/C11H12N2O6/c1-6(14)12-8-5-10(18-2)7(11(15)19-3)4-9(8)13(16)17/h4-5H,1-3H3,(H,12,14)
• InChIKey: AGSSDWHUSPSVFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-acetamido-2-methoxy-5-nitrobenzoate
• IUPAC Traditional name: methyl 4-acetamido-2-methoxy-5-nitrobenzoate
• Synonyms: Methyl 4-(acetylamino)-2-methoxy-5-nitrobenzoate; 4-乙酰胺基-2-甲氧基-5-硝基苯甲酸甲酯

Database IDs

• CAS Number: 4093-41-8
• EC Number: 223-844-3
• MDL Number: MFCD03094023
• PubChem SID: 162241986; 24878854
• PubChem CID: 77723

CALCULATED PROPERTIES

• Acid pKa: 11.185202
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9967452
• LogD (pH = 7.4): 0.9966784
• Log P: 0.99674606
• Molar Refractivity: 66.7342 cm^3
• Polarizability: 24.21171 Å^3
• Polar Surface Area: 110.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171-173 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: CH3CO2CC6H2(NHCOCH3)(OCH3)NO2

DETAILS

Sigma Aldrich - 545848

Packaging
25 g in glass bottle