N-(5-nitropyridin-2-yl)acetamide

• ChemBase ID: 10295
• Molecular Formular: C7H7N3O3
• Molecular Mass: 181.14878
• Monoisotopic Mass: 181.0487411
• SMILES: c1c(ncc(c1)[N+](=O)[O-])NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(cn1)[N+](=O)[O-]
• InChI: InChI=1S/C7H7N3O3/c1-5(11)9-7-3-2-6(4-8-7)10(12)13/h2-4H,1H3,(H,8,9,11)
• InChIKey: XKAASKOXADTLIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-nitropyridin-2-yl)acetamide
• IUPAC Traditional name: N-(5-nitropyridin-2-yl)acetamide
• Synonyms: 2-Acetamido-5-nitropyridine; 2-Acetamido-5-nitropyridine; 2-乙酸胺基-5-硝基吡啶; 2-乙酰胺基-5-硝基吡啶

Database IDs

• CAS Number: 5093-64-1
• MDL Number: MFCD00833973
• Beilstein Number: 162973
• PubChem SID: 160973602; 24882517
• PubChem CID: 345125

CALCULATED PROPERTIES

• Acid pKa: 11.795346
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5277251
• LogD (pH = 7.4): 0.5277089
• Log P: 0.52772546
• Molar Refractivity: 45.3981 cm^3
• Polarizability: 16.305399 Å^3
• Polar Surface Area: 85.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197-200°C; 198-199°C; 198-202°C; 199-203 °C(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-36/37/39; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H317-H318-H335; H318-H315-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C7H7N3O3

DETAILS

Sigma Aldrich - 632848

Packaging
5 g in glass bottle