ethyl (2,3,4,5,6-13C5)pyridine-3-carboxylate hydrochloride

• ChemBase ID: 168679
• Molecular Formular: C8H10ClNO2
• Molecular Mass: 193.57942903
• Monoisotopic Mass: 193.06013527
• SMILES: [13cH]1[13cH]n[13cH][13c]([13cH]1)[13C](=O)OCC.Cl
• Canonical SMILES: CCO[13C](=O)[13c]1[13cH][13cH][13cH]n[13cH]1.Cl
• InChI: InChI=1S/C8H9NO2.ClH/c1-2-11-8(10)7-4-3-5-9-6-7;/h3-6H,2H2,1H3;1H/i3+1,4+1,5+1,6+1,7+1,8+1
• InChIKey: LYWSUZCAGACMEU-SYWPSRQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2,3,4,5,6-^1^3C₅)pyridine-3-carboxylate hydrochloride
• IUPAC Traditional name: ethyl (2,3,4,5,6-^1^3C₅)pyridine-3-carboxylate hydrochloride
• Synonyms: 3-Pyridinecarboxylic Acid-13C6 Ethyl Ester Hydrochloride; Nicotinic Acid-13C6 Hydrochloride Ethyl Ester Hydrochloride; 3-(Ethoxycarbonyl)pyridine-13C6 Hydrochloride; 3-Carbethoxypyridine-13C6 Hydrochloride; Ba 2673-13C6 Hydrochloride; Ethyl 3-Pyridinecarboxylate-13C6 Hydrochloride; Ignicut; Mucotherm-13C6; NSC 8872-13C6; Nicaethan-13C6; Nikethan-13C6; Nikithan-13C6; β-Pyridinecarboxylic-13C6 Acid Ethyl Ester Hydrochloride; Ethyl Nicotinate-1,2',3',4',5',6'-13C6 Hydrochloride Salt

Database IDs

• CAS Number: 1346604-87-2
• PubChem SID: 162262811
• PubChem CID: 71316638

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: 15.7004385 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Light Brown Low Melting Solid

Safety Information

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

DETAILS

Toronto Research Chemicals - E925127

A labelled 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)