ethyl pyridine-2-carboxylate

• ChemBase ID: 70137
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: c1(ccccn1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccccn1
• InChI: InChI=1S/C8H9NO2/c1-2-11-8(10)7-5-3-4-6-9-7/h3-6H,2H2,1H3
• InChIKey: FQYYIPZPELSLDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl pyridine-2-carboxylate
• IUPAC Traditional name: picolinic acid, ethyl ester
• Synonyms: Ethyl 2-picolinate; Ethyl pyridine-2-carboxylate; 2-Pyridinecarboxylic Acid Ethyl Ester; 2-(Ethoxycarbonyl)pyridine; Ethyl 2-Pyridinecarboxylate; Ethyl Picolinate; Ethyl 2-picolinate; PICOLINIC ACID ETHYL ESTER; Ethyl pyridine-2-carboxylate; Ethyl 2-picolinate; Picolinic acid ethyl ester; Ethyl picolinate; 吡啶-2-甲酸乙酯; 2-吡啶甲酸乙酯; 吡啶-2-甲酸乙酯

Database IDs

• CAS Number: 2524-52-9
• EC Number: 219-758-0
• MDL Number: MFCD00006292
• Beilstein Number: 122485
• PubChem SID: 24894562; 162035862
• PubChem CID: 17307

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3015071
• LogD (pH = 7.4): 1.3017061
• Log P: 1.3017086
• Molar Refractivity: 40.303 cm^3
• Polarizability: 15.706331 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 1-3°C; 2 °C(lit.)
• Boiling Point: 239-241°C; 240-241 °C(lit.)
• Flash Point: 107 °C; 107°C(224°F); 224.6 °F
• Density: 1.119 g/mL at 25 °C(lit.); 1.12 g/ml; 1.120
• Refractive Index: 1.5105; n20/D 1.511; n20/D 1.511(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36; 36/37/38
• Safety Statements: 26; 26-36
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H319
• GHS Precautionary statements: P261-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

Product Information

• Purity: ≥99.0% (GC); 95+%; 98%; 99%
• Grade: purum
• Empirical Formula (Hill Notation): C8H9NO2

DETAILS

MP Biomedicals - 02156251

1 ml = approx. 1.12 g

Sigma Aldrich - E45414

Packaging
25 g in glass bottle

Toronto Research Chemicals - P437235

Used in the preparation of 2-Aminodihydro[1,3]thiazines as BACE 2 inhibitors and their preparation and use in the treatment of diabetes.

REFERENCES

• Ciayadi, R., et al.: Bioorg. Med. Chem. Lett., 21, 5642 (2011)