2,3,5-trimethylpyridine

• ChemBase ID: 92806
• Molecular Formular: C8H11N
• Molecular Mass: 121.17964
• Monoisotopic Mass: 121.08914936
• SMILES: n1c(c(cc(c1)C)C)C
• Canonical SMILES: Cc1cnc(c(c1)C)C
• InChI: InChI=1S/C8H11N/c1-6-4-7(2)8(3)9-5-6/h4-5H,1-3H3
• InChIKey: GFYHSKONPJXCDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5-trimethylpyridine
• IUPAC Traditional name: pyridine, 2,3,5-trimethyl-
• Synonyms: 2,3,5-Trimethylpyridine; 2,3,5-Collidine; 2,3,5-Trimethyl-pyridine; 2,3,5-Trimethylpyridine; 2,3,5-Collidine; 2,3,5-Trimethylpyridine 99.5%; 2,3,5-三甲基吡啶; 2,3,5-可力丁; 2,3,5-三甲基吡啶

Database IDs

• CAS Number: 695-98-7
• EC Number: 211-786-1
• MDL Number: MFCD00126840
• Beilstein Number: 108832
• PubChem SID: 162079504; 24873685
• PubChem CID: 12759

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.8715052
• LogD (pH = 7.4): 1.8352952
• Log P: 1.9137863
• Molar Refractivity: 38.575 cm^3
• Polarizability: 14.742045 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Colorless to Pale Yellow Oil
• Boiling Point: 182-184°C; 182-184°C; 184 °C(lit.)
• Flash Point: 163.4 °F; 73 °C; 74°C; 74°C(165°F)
• Density: 0.931 g/mL at 25 °C(lit.); 0.935
• Refractive Index: 1.5075; n20/D 1.508(lit.)

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Irritant
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H331-H302-H312-H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-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: 98%; 99%
• Empirical Formula (Hill Notation): C8H11N

DETAILS

Sigma Aldrich - 513261

Packaging
10 g in glass bottle

Toronto Research Chemicals - T796700

Omeprazole intermediate.

REFERENCES

• Bazemore, R., et al.: J. Agric. Food Chem., 54, 497 (2006)
• Kasibhatla, S., et al.: J. Med. Chem., 50, 2767 (2006)