methyl 2-methylpyridine-3-carboxylate

• ChemBase ID: 67805
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: C(=O)(c1cccnc1C)OC
• Canonical SMILES: Cc1ncccc1C(=O)OC
• InChI: InChI=1S/C8H9NO2/c1-6-7(8(10)11-2)4-3-5-9-6/h3-5H,1-2H3
• InChIKey: KLHWBYHFWALOIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methylpyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-methylpyridine-3-carboxylate
• Synonyms: Methyl 2-methylnicotinate; Methyl 2-methylpyridine-3-carboxylate; Methyl 2-methylnicotinate; 2-Methyl-3-pyridinecarboxylic Acid Methyl Ester; Methyl 2-Methyl-3-pyridinecarboxylate; 2-Methylnicotinic Acid Methyl Ester; 2-甲基烟酸甲酯

Database IDs

• CAS Number: 65719-09-7
• MDL Number: MFCD00051961
• Beilstein Number: 471919
• PubChem SID: 162033540
• PubChem CID: 7015327

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8677149
• LogD (pH = 7.4): 0.8901266
• Log P: 0.8904205
• Molar Refractivity: 40.5179 cm^3
• Polarizability: 15.626753 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 102-104°C/10mm
• Refractive Index: 1.5165

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 95+%; 97%

DETAILS

Toronto Research Chemicals - M323025

Methyl 2-Methylnicotinate is an ester derivative of nicotinic acid used in the preparation of bicyclic nitrogen containing heterocycles. Methyl 2-Methylnicotinate is a pyrolysis product of cocaine.

REFERENCES

• Van Leusen, A.M. et al.: Tetrahed. Lett., 22, 5097 (22, 5097 (1981)