methyl 2-acetamido-5-nitrobenzoate

• ChemBase ID: 84610
• Molecular Formular: C10H10N2O5
• Molecular Mass: 238.1968
• Monoisotopic Mass: 238.05897143
• SMILES: [N+](=O)(c1ccc(c(c1)C(=O)OC)NC(=O)C)[O-]
• Canonical SMILES: COC(=O)c1cc(ccc1NC(=O)C)[N+](=O)[O-]
• InChI: InChI=1S/C10H10N2O5/c1-6(13)11-9-4-3-7(12(15)16)5-8(9)10(14)17-2/h3-5H,1-2H3,(H,11,13)
• InChIKey: HAKPLTBAUCAFMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-acetamido-5-nitrobenzoate
• IUPAC Traditional name: methyl 2-acetamido-5-nitrobenzoate
• Synonyms: Methyl 2-(acetylamino)-5-nitrobenzoate; Methyl 2-acetamido-5-nitrobenzoate; 2-乙酰氨基-5-硝基苯甲酸甲酯

Database IDs

• CAS Number: 5409-45-0
• MDL Number: MFCD00157624
• PubChem SID: 162071726; 24877745
• PubChem CID: 224172

CALCULATED PROPERTIES

• Acid pKa: 12.100766
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8044173
• LogD (pH = 7.4): 1.8044091
• Log P: 1.8044174
• Molar Refractivity: 60.271 cm^3
• Polarizability: 21.648407 Å^3
• Polar Surface Area: 101.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172.5-177.5 °C(lit.); 172.5-177.5°C

Safety Information

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

Product Information

• Purity: 97%
• Linear Formula: CH3CONHC6H3(NO2)CO2CH3

DETAILS

Sigma Aldrich - 530395

Packaging
5 g in glass bottle