3-(chloromethyl)-5-methylpyridine hydrochloride

• ChemBase ID: 68596
• Molecular Formular: C7H9Cl2N
• Molecular Mass: 178.05906
• Monoisotopic Mass: 177.01120465
• SMILES: c1c(cc(cn1)C)CCl.Cl
• Canonical SMILES: Cc1cc(CCl)cnc1.Cl
• InChI: InChI=1S/C7H8ClN.ClH/c1-6-2-7(3-8)5-9-4-6;/h2,4-5H,3H2,1H3;1H
• InChIKey: NCAHREJYXFDWGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-5-methylpyridine hydrochloride
• IUPAC Traditional name: 3-(chloromethyl)-5-methylpyridine hydrochloride
• Synonyms: 3-(Chloromethyl)-5-methylpyridine hydrochloride; 3-(Chloromethyl)-5-methylpyridine Hydrochloride; 3-Chloromethyl-5-methylpyridine Hydrochloride

Database IDs

• CAS Number: 1007089-84-0
• MDL Number: MFCD11656303
• PubChem SID: 162034326
• PubChem CID: 24764282

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6626623
• LogD (pH = 7.4): 1.8529687
• Log P: 1.8562368
• Molar Refractivity: 38.8092 cm^3
• Polarizability: 14.848128 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - C365555

3-Chloromethyl-5-methylpyridine is an intermediate in the synthesis of Rupatadine (R701650).

REFERENCES

• Merlos, M., et al.: Pharmacol. Exp. Therap., 280, 114 (1997)
• Bell, I., et al.: J. Med. Chem., 41, 2146 (1997)