methyl 6-methylpyridine-3-carboxylate

• ChemBase ID: 67917
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: C(=O)(c1ccc(nc1)C)OC
• Canonical SMILES: COC(=O)c1ccc(nc1)C
• InChI: InChI=1S/C8H9NO2/c1-6-3-4-7(5-9-6)8(10)11-2/h3-5H,1-2H3
• InChIKey: VYPPZXZHYDSBSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-methylpyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-methylpyridine-3-carboxylate
• Synonyms: Methyl 6-methylpyridine-3-carboxylate; Methyl 2-methylpyridine-5-carboxylate; 5-(Methoxycarbonyl)-2-methylpyridine; 3-(Methoxycarbonyl)-6-methylpyridine; Methyl 6-methylnicotinate 97%; Methyl 6-methylnicotinate; Methyl 6-methylnicotinate; Methyl 6-methylpyridine-3-carboxylate; methyl 6-methylpyridine-3-carboxylate; 6-Methyl-3-pyridinecarboxylic Acid Methyl Ester; 6-Methylnicotinic Acid Methyl Ester; 6-Methoxycarbonyl-2-methylpyridine; Methyl 6-Methyl-3-pyridinecarboxylate; Methyl 6-Methylaminonicotinate; NSC 27973; Methyl 6-methylnicotinate; 6-甲基烟碱甲酯; 6-甲基烟酸甲酯; 6-甲基烟碱甲酯

Database IDs

• CAS Number: 5470-70-2
• MDL Number: MFCD00006340
• Beilstein Number: 122940
• PubChem SID: 162033652; 24857177
• PubChem CID: 231548

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8766759
• LogD (pH = 7.4): 0.89024454
• Log P: 0.8904205
• Molar Refractivity: 40.5179 cm^3
• Polarizability: 15.625946 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Light Brown Solid
• Melting Point: 29-31°C; 31-36°C; 34-37 °C(lit.); 34-37°C; 35 - 37°C
• Boiling Point: 152-154°C/40mm; 152-154°C/40mm; 160 °C/106 mmHg(lit.)
• Flash Point: 103 °C; 103°C; 103°C(217°F); 217.4 °F
• Hydrophobicity(logP): 1.266

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT; Irritant/Air Sensitive/Store under Argon; N/A
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 26; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%; 97+%
• Empirical Formula (Hill Notation): C8H9NO2

DETAILS

Sigma Aldrich - 284777

Packaging
10 g in glass bottle

Toronto Research Chemicals - M323006

It is used in the treatment of CNS disorders using D-amino acid oxidase and D-aspartate oxidase inhibitors.

REFERENCES

• Belmont, P., et al.: J. Med. Chem., 42, 5153 (1999)
• Jourdan, M., et al.: Biochemistry, 38, 14205 (1999)
• Aslanoglu, M., et al.: Anal. Sci., 22, 439 (1999)