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102804-77-3 molecular structure
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2-[(4-methoxy-3-methylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole

ChemBase ID: 166366
Molecular Formular: C15H15N3O2S
Molecular Mass: 301.3635
Monoisotopic Mass: 301.08849774
SMILES and InChIs

SMILES:
c1cccc2c1[nH]c(n2)S(=O)Cc1c(c(ccn1)OC)C
Canonical SMILES:
COc1ccnc(c1C)CS(=O)c1nc2c([nH]1)cccc2
InChI:
InChI=1S/C15H15N3O2S/c1-10-13(16-8-7-14(10)20-2)9-21(19)15-17-11-5-3-4-6-12(11)18-15/h3-8H,9H2,1-2H3,(H,17,18)
InChIKey:
ITARWNDPMUQOCB-UHFFFAOYSA-N

Cite this record

CBID:166366 http://www.chembase.cn/molecule-166366.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(4-methoxy-3-methylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole
IUPAC Traditional name
2-[(4-methoxy-3-methylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole
Synonyms
2-[[(4-Methoxy-3-methyl-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazole
4-Desmethoxypropoxyl-4-methoxy Rabeprazole
CAS Number
102804-77-3
PubChem SID
162260499
PubChem CID
11558510

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D290610 external link Add to cart
PubChem 11558510 external link
Data Source Data ID Price
TRC
D290610 external link Add to cart Please log in.
Data Source Data ID
PubChem 11558510 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.346711  H Acceptors
H Donor LogD (pH = 5.5) 2.0539324 
LogD (pH = 7.4) 2.0731697  Log P 2.077759 
Molar Refractivity 82.1579 cm3 Polarizability 33.06862 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
Tan Solid expand Show data source
Melting Point
141-143°C (dec.) expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere 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 - D290610 external link
A process impurity of Rabeprazole (R070500).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Reddy, P., et al.: Pharmazie, 60, 814 (2005)
  • • Shao, F., et al.: Biopharm. Drug Dispos., 28, 177 (2005)
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PATENTS

PATENTS

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INTERNET

INTERNET

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