ethyl (2H4)pyridine-3-carboxylate

• ChemBase ID: 168680
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: c1cncc(c1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cccnc1
• InChI: InChI=1S/C8H9NO2/c1-2-11-8(10)7-4-3-5-9-6-7/h3-6H,2H2,1H3
• InChIKey: XBLVHTDFJBKJLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (^2H₄)pyridine-3-carboxylate
• IUPAC Traditional name: ethyl (^2H₄)pyridine-3-carboxylate
• Synonyms: 3-Pyridinecarboxylic Acid-d4 Ethyl Ester; Nicotinic Acid-d4 Ethyl Ester; 3-(Ethoxycarbonyl)pyridine-d4; 3-Carbethoxypyridine-d4; Ba 2673-d4; Ethyl 3-Pyridinecarboxylate-d4; Ignicut-d4; Ignocut-d4; Mucotherm-d4; NSC 8872-d4; Nicaethan-d4; Nikethan-d4; Nikithan-d4; β-Pyridinecarboxylic Acid-d4 Ethyl Ester; Ethyl Nicotinate-d4

Database IDs

• CAS Number: 66148-16-1
• PubChem SID: 162262812
• PubChem CID: 12227214

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1137094
• LogD (pH = 7.4): 1.1158311
• Log P: 1.1158583
• Molar Refractivity: 40.675 cm^3
• Polarizability: 15.727497 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Clear Pale Yellow Oil

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - E925128

A nicotinic acid derivative used for skin-conditioning cosmetics.

REFERENCES

• Bronaugh, R., et al.: Toxicol. Appl. Pharmacol., 62, 481 (1982)
• Itoh, T., et al.: Pharm. Res., 7, 1042 (1982)
• Raevsky, O., et al.: Eur. J. Med. Chem., 33, 799 (1982)
• Abraham, M., et al.: J. Pharmacol. Sci., 93, 1508 (1982)