methyl 5-methylpyridine-3-carboxylate

• ChemBase ID: 52710
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: c1(cncc(c1)C(=O)OC)C
• Canonical SMILES: COC(=O)c1cncc(c1)C
• InChI: InChI=1S/C8H9NO2/c1-6-3-7(5-9-4-6)8(10)11-2/h3-5H,1-2H3
• InChIKey: KQILMMLAGGFMCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-methylpyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-methylpyridine-3-carboxylate
• Synonyms: Methyl 5-methylnicotinate; 5-Methyl-3-pyridinecarboxylic Acid Methyl Ester; 5-Methylnicotinic Acid Methyl Ester; Methyl 5-Methyl-3-pyridinecarboxylate; NSC 83076; Methyl 5-methylnicotinate; Methyl 5-methylpyridine-3-carboxylate; 3-(Methoxycarbonyl)-5-methylpyridine; methyl 5-methylpyridine-3-carboxylate; 5-甲基烟酸甲酯

Database IDs

• CAS Number: 29681-45-6
• EC Number: 000-000-0
• MDL Number: MFCD01075739
• Beilstein Number: 472498
• PubChem SID: 162057473
• PubChem CID: 256308

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2659252
• LogD (pH = 7.4): 1.2723886
• Log P: 1.2724718
• Molar Refractivity: 40.9676 cm^3
• Polarizability: 15.625948 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Methanol
• Apperance: White Solid
• Melting Point: 41-43°C; 42-46°C; 42-46°C; 46 - 48°C
• Boiling Point: 90°C/3mm; 90°C/3mm
• Hydrophobicity(logP): 1.266

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT; Irritant/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 94%; 95%; 95+%

DETAILS

Toronto Research Chemicals - M323005

A metabolite of Nicotine. Used for the synthesis of (5-methylpyridin-3-yl)methanol, a key intermediate of Rupatadine fumarate.

REFERENCES

• Boros, L., et al.: Cancer Res., 60, 1183 (2000)
• Baker, L., et al.: Structure, 9, 539 (2000)
• Subramanian, V;., et al.: J. Biol. Chem., 278, 3976 (2000)