2-{[(4-chloro-3-methylpyridin-2-yl)methyl]sulfanyl}-1H-1,3-benzodiazole

• ChemBase ID: 166365
• Molecular Formular: C14H12ClN3S
• Molecular Mass: 289.78318
• Monoisotopic Mass: 289.04404608
• SMILES: c1cccc2c1[nH]c(n2)SCc1c(c(ccn1)Cl)C
• Canonical SMILES: Clc1ccnc(c1C)CSc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C14H12ClN3S/c1-9-10(15)6-7-16-13(9)8-19-14-17-11-4-2-3-5-12(11)18-14/h2-7H,8H2,1H3,(H,17,18)
• InChIKey: NKBICFMRRCFCFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-chloro-3-methylpyridin-2-yl)methyl]sulfanyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{[(4-chloro-3-methylpyridin-2-yl)methyl]sulfanyl}-1H-1,3-benzodiazole
• Synonyms: 2-[(4-Chloro-3-methyl-2-pyridinyl)methylthio]-1H-benzimidazole; 4-Desmethoxypropoxyl-4-chloro Rabeprazole Sulfide; 2-((4-choloro-3-methyl-2-pyridinylmethyl)thio)-1h-benzimidazole

Database IDs

• CAS Number: 103312-62-5
• PubChem SID: 162260498
• PubChem CID: 11522109

CALCULATED PROPERTIES

• Acid pKa: 10.421213
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9393866
• LogD (pH = 7.4): 3.965666
• Log P: 3.9663758
• Molar Refractivity: 79.1278 cm^3
• Polarizability: 31.880901 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMSO; Ethanol; Ethyl Acetate; Methanol
• Apperance: Off-White Solid

Product Information

• Purity: 97%

DETAILS

Toronto Research Chemicals - D290605

A process impurity of Rabeprazole (R070500).

REFERENCES

• Pingili, R.R., et al.: Pharmazie, 60, 814 (2005)