2-(chloromethyl)-4-(3-methoxypropoxy)-3-methylpyridine

• ChemBase ID: 164388
• Molecular Formular: C11H16ClNO2
• Molecular Mass: 229.70324
• Monoisotopic Mass: 229.08695644
• SMILES: c1cc(c(c(n1)CCl)C)OCCCOC
• Canonical SMILES: Cc1c(OCCCOC)ccnc1CCl
• InChI: InChI=1S/C11H16ClNO2/c1-9-10(8-12)13-5-4-11(9)15-7-3-6-14-2/h4-5H,3,6-8H2,1-2H3
• InChIKey: XPYNCLYLFSMFQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-4-(3-methoxypropoxy)-3-methylpyridine
• IUPAC Traditional name: 2-(chloromethyl)-4-(3-methoxypropoxy)-3-methylpyridine
• Synonyms: 2-(Chloromethyl)-4-(3-methoxypropoxy)-3-methylpyridine Hydrochloride; 2-Chloromethyl-4-(3-methoxypropoxy)-3-methylpyridine Hydrochloride; 2-(ChloroMethyl)-4-(3-Methoxypropoxy)-3-Methylpyridine

Database IDs

• CAS Number: 117977-20-5; 153259-31-5
• PubChem SID: 162258523
• PubChem CID: 11031667

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1999302
• LogD (pH = 7.4): 1.7755371
• Log P: 1.7930217
• Molar Refractivity: 60.6591 cm^3
• Polarizability: 23.60696 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 113-115°C

Safety Information

• Storage Condition: Refrigerator

Product Information

• Purity: 97%

DETAILS

Toronto Research Chemicals - C368775

Rabeprazole Impurity.

REFERENCES

• Kohl, B., et al.: J. Med. Chem., 35, 1049 (1992)
• Terashima, K., et al.: Chem. Pharm. Bull., 43, 166 (1992)