2-(pyridin-3-ylformamido)ethyl acetate

• ChemBase ID: 105296
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 208.08479225
• SMILES: CC(=O)OCCNC(=O)c1cccnc1
• Canonical SMILES: CC(=O)OCCNC(=O)c1cccnc1
• InChI: InChI=1S/C10H12N2O3/c1-8(13)15-6-5-12-10(14)9-3-2-4-11-7-9/h2-4,7H,5-6H2,1H3,(H,12,14)
• InChIKey: JQICNNKLTFYSLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-ylformamido)ethyl acetate
• IUPAC Traditional name: 2-(pyridin-3-ylformamido)ethyl acetate
• Synonyms: N-[2-(Acetoxy)ethyl]-3-pyridinecarboxamide; SG-209; Nicorandil Analog; SG-209; N-(2-(ACETOXY)ETHYL)-3-PYRIDINECARBOXAMIDE

Database IDs

• CAS Number: 83440-03-3
• MDL Number: MFCD00181603
• PubChem SID: 24724616; 162092303
• PubChem CID: 134230

CALCULATED PROPERTIES

• Acid pKa: 13.81552
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4241839
• LogD (pH = 7.4): -0.41915163
• Log P: -0.41908684
• Molar Refractivity: 53.32 cm^3
• Polarizability: 20.452047 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble ~24 mg/mL; H2O: insoluble
• Apperance: tan solid

Safety Information

• Storage Condition: 2-8°C, Desiccate; desiccated; protect from light
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Pharmacology Properties

• Mechanism of Action: Potassium channel opener

Product Information

• Purity: ≥98% (HPLC)
• Description: air sensitive
• Application(s): Cardiant
• Empirical Formula (Hill Notation): C10H12N2O3

DETAILS

MP Biomedicals - 02159681

An analog of nicorandil that acts as a nitrate-free vasodilator through activation of potassium channels.

Sigma Aldrich - S6193

Biochem/physiol Actions
Potassium channel activator; analog of nicorandil; nitrate-free coronary vasodilator