Home > Compound List > Compound details
110374-16-8 molecular structure
click picture or here to close

2-[(3,5-dimethylpyridin-2-yl)methanesulfinyl]-5-methoxy-1H-1,3-benzodiazole

ChemBase ID: 166359
Molecular Formular: C16H17N3O2S
Molecular Mass: 315.39008
Monoisotopic Mass: 315.1041478
SMILES and InChIs

SMILES:
c1cc(cc2c1[nH]c(n2)S(=O)Cc1c(cc(cn1)C)C)OC
Canonical SMILES:
COc1ccc2c(c1)nc([nH]2)S(=O)Cc1ncc(cc1C)C
InChI:
InChI=1S/C16H17N3O2S/c1-10-6-11(2)15(17-8-10)9-22(20)16-18-13-5-4-12(21-3)7-14(13)19-16/h4-8H,9H2,1-3H3,(H,18,19)
InChIKey:
ZMXZYNHJPJEPAE-UHFFFAOYSA-N

Cite this record

CBID:166359 http://www.chembase.cn/molecule-166359.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(3,5-dimethylpyridin-2-yl)methanesulfinyl]-5-methoxy-1H-1,3-benzodiazole
IUPAC Traditional name
2-[(3,5-dimethylpyridin-2-yl)methanesulfinyl]-5-methoxy-1H-1,3-benzodiazole
Synonyms
2-[[(3,5-Dimethyl-2-pyridinyl)methyl]sulfinyl]-6-methoxy-1H-benzimidazole
H 180/29
4-Desmethoxy Omeprazole
CAS Number
110374-16-8
PubChem SID
162260492
PubChem CID
46781146

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D290560 external link Add to cart
PubChem 46781146 external link
Data Source Data ID Price
TRC
D290560 external link Add to cart Please log in.
Data Source Data ID
PubChem 46781146 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.677585  H Acceptors
H Donor LogD (pH = 5.5) 2.5878356 
LogD (pH = 7.4) 2.5891333  Log P 2.5911803 
Molar Refractivity 87.1991 cm3 Polarizability 34.833054 Å3
Polar Surface Area 67.87 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Light Beige Solid expand Show data source
Melting Point
143-145°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D290560 external link
4-Desmethoxy Omeprazole is a metabolite of Omeprazole.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Braendstroem, A., et al.: Acta Chem. Scandinavica, 44, 298 (1990)
  • • Singh, P., et al.: Drug Design Delivery, 7, 131 (1990)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle