2-[(4-chloro-3-methylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole

• ChemBase ID: 166364
• Molecular Formular: C14H12ClN3OS
• Molecular Mass: 305.78258
• Monoisotopic Mass: 305.0389607
• SMILES: c1cccc2c1[nH]c(n2)S(=O)Cc1c(c(ccn1)Cl)C
• Canonical SMILES: O=S(c1nc2c([nH]1)cccc2)Cc1nccc(c1C)Cl
• InChI: InChI=1S/C14H12ClN3OS/c1-9-10(15)6-7-16-13(9)8-20(19)14-17-11-4-2-3-5-12(11)18-14/h2-7H,8H2,1H3,(H,17,18)
• InChIKey: RAPCQINSRSZSKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chloro-3-methylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[(4-chloro-3-methylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole
• Synonyms: 2-[[(4-Chloro-3-methyl-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazole; 4-Desmethoxypropoxyl-4-chloro Rabeprazole

Database IDs

• CAS Number: 168167-42-8
• PubChem SID: 162260497
• PubChem CID: 11335757

CALCULATED PROPERTIES

• Acid pKa: 9.346712
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8393273
• LogD (pH = 7.4): 2.8351927
• Log P: 2.839475
• Molar Refractivity: 80.4995 cm^3
• Polarizability: 32.417755 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; DMSO; Methanol
• Apperance: Tan to Pale Brown Solid
• Melting Point: 128-130°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - D290600

A process impurity of Rabeprazole (R070500).