ethyl pyridine-3-carboxylate

• ChemBase ID: 102439
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: CCOC(=O)c1cccnc1
• 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 pyridine-3-carboxylate
• IUPAC Traditional name: nicotinic acid, ethyl ester
• Synonyms: Nicotinic acid ethyl ester; ETHYLNICOTINATE; 3-Pyridinecarboxylic Acid Ethyl Ester; 3-(Ethoxycarbonyl)pyridine; 3-Carbethoxypyridine; Ba 2673; Ethyl 3-Pyridinecarboxylate; Ignicut; Ignocut; Mucotherm; NSC 8872; Nicaethan; Nikethan; Nikithan; β-Pyridinecarboxylic Acid Ethyl Ester; ETHYL NICOTINATE; Ethyl nicotinate; Ethyl pyridine-3-carboxylate; 尼古丁酸乙酯; 烟酸乙酯

Database IDs

• CAS Number: 614-18-6; 123574-71-0
• EC Number: 210-370-7
• MDL Number: MFCD00006389
• Beilstein Number: 122937
• PubChem SID: 162088283; 24886387; 24894539
• PubChem CID: 69188

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: Chloroform
• Apperance: Clear Colourless Oil
• Melting Point: 8-10 °C(lit.); 8-10°C; 8-9°C
• Boiling Point: 223-224 °C(lit.); 223-224°C; 223-224°C
• Flash Point: 199.4 °F; 93 °C; 93.3°C; 93°C(199°F)
• Density: 1.107; 1.107 g/mL at 25 °C(lit.); 1.11 g/ml
• Refractive Index: 1.5030; n20/D 1.504; n20/D 1.504(lit.)

Safety Information

• Storage Condition: Refrigerator; Room Temperature (15-30°C)
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36; 37/38-41
• Safety Statements: 26; 26-39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335; H319-H227
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P305+P351+P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC); 98%; 99%
• Grade: purum
• Empirical Formula (Hill Notation): C8H9NO2

DETAILS

MP Biomedicals - 02101675

1 ml = approx. 1.11 g

MP Biomedicals - 05206874

MP Biomedicals Rare Chemical collection

Sigma Aldrich - E40609

Packaging
100, 500 g in glass bottle

Toronto Research Chemicals - E925125

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)