2,4-dichloro-3-methylpyridine

• ChemBase ID: 167086
• Molecular Formular: C6H5Cl2N
• Molecular Mass: 162.0166
• Monoisotopic Mass: 160.97990453
• SMILES: c1cnc(c(c1Cl)C)Cl
• Canonical SMILES: Cc1c(Cl)ccnc1Cl
• InChI: InChI=1S/C6H5Cl2N/c1-4-5(7)2-3-9-6(4)8/h2-3H,1H3
• InChIKey: CHXVGBPDDVLUTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-3-methylpyridine
• IUPAC Traditional name: 2,4-dichloro-3-methylpyridine
• Synonyms: 2,4-Dichloro-3-methylpyridine

Database IDs

• CAS Number: 132097-09-7
• PubChem SID: 162261219
• PubChem CID: 21275764

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6972558
• LogD (pH = 7.4): 2.6972613
• Log P: 2.6972613
• Molar Refractivity: 39.6132 cm^3
• Polarizability: 15.045282 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%; 98%

DETAILS

Toronto Research Chemicals - D435480

Used for preparation of imidazo[4,5-b]pyridine derivatives for treatment of diseases caused by gastric acid.

REFERENCES

• Fukui, K., et al.: Bull. Chem. Soc., 33, 122 (1960)