2-[(2H4)pyridin-3-ylformamido]ethyl nitrate

• ChemBase ID: 175089
• Molecular Formular: C8H9N3O4
• Molecular Mass: 211.17476
• Monoisotopic Mass: 211.05930578
• SMILES: n1cccc(c1)C(=O)NCCO[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)OCCNC(=O)c1cccnc1
• InChI: InChI=1S/C8H9N3O4/c12-8(7-2-1-3-9-6-7)10-4-5-15-11(13)14/h1-3,6H,4-5H2,(H,10,12)
• InChIKey: LBHIOVVIQHSOQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(^2H₄)pyridin-3-ylformamido]ethyl nitrate
• IUPAC Traditional name: 2-[(^2H₄)pyridin-3-ylformamido]ethyl nitrate
• Synonyms: N-[2-(Nitrooxy)ethyl]-3-pyridinecarboxamide-d4; SG-75-d4; Adancor-d4; Ikorel-d4; Perisalol-d4; Sigmart-d4; Nicorandil-d4

Database IDs

• PubChem SID: 164230999
• PubChem CID: 25224482

CALCULATED PROPERTIES

• Acid pKa: 13.81437
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.059642516
• LogD (pH = 7.4): 0.06467452
• Log P: 0.064739294
• Molar Refractivity: 50.8625 cm^3
• Polarizability: 18.754862 Å^3
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Ethanol; Ether; Methanol
• Apperance: Off-White Solid
• Melting Point: 92-93°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - N398502

An antianginal.

REFERENCES

• Yoneyama, F., et al.: Cardiovasc. Drugs Ther., 4, 1119 (1990)
• Purcell, H., et al.: Brit. J. Clin. Pract., 47, 150 (1993)