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1076198-98-5 molecular structure
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5-(benzyloxy)-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-1H-1,3-benzodiazole

ChemBase ID: 161717
Molecular Formular: C23H23N3O2S
Molecular Mass: 405.51262
Monoisotopic Mass: 405.15109799
SMILES and InChIs

SMILES:
c1cc(cc2c1[nH]c(n2)SCc1c(c(c(cn1)C)OC)C)OCc1ccccc1
Canonical SMILES:
COc1c(C)cnc(c1C)CSc1nc2c([nH]1)ccc(c2)OCc1ccccc1
InChI:
InChI=1S/C23H23N3O2S/c1-15-12-24-21(16(2)22(15)27-3)14-29-23-25-19-10-9-18(11-20(19)26-23)28-13-17-7-5-4-6-8-17/h4-12H,13-14H2,1-3H3,(H,25,26)
InChIKey:
MVSKSPIWDUMZMX-UHFFFAOYSA-N

Cite this record

CBID:161717 http://www.chembase.cn/molecule-161717.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(benzyloxy)-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-1H-1,3-benzodiazole
IUPAC Traditional name
5-(benzyloxy)-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-1H-1,3-benzodiazole
Synonyms
2-[[(4-Methoxy-3,5-dimethyl-2-pyridinyl)methyl]thio]-6-(phenylmethoxy)-1H-benzimidazole
5-Benzyloxy-2-{[(3,5-dimethyl-4-methoxy-2-pyridinyl)methyl]thio}-1-benzimidazole
CAS Number
1076198-98-5
PubChem SID
162255852
PubChem CID
29973583

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B285940 external link Add to cart
PubChem 29973583 external link
Data Source Data ID Price
TRC
B285940 external link Add to cart Please log in.
Data Source Data ID
PubChem 29973583 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.732679  H Acceptors
H Donor LogD (pH = 5.5) 4.2039075 
LogD (pH = 7.4) 5.2095747  Log P 5.284883 
Molar Refractivity 116.9032 cm3 Polarizability 46.42335 Å3
Polar Surface Area 60.03 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethanol expand Show data source
Methanol expand Show data source
Apperance
Tan Solid expand Show data source
Melting Point
128-129°C expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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