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1246820-58-5 molecular structure
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2-ethoxy-1-[(4-{2-[2-(2H5)ethyl-2H-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]-1H-1,3-benzodiazole-7-carboxylic acid

ChemBase ID: 168456
Molecular Formular: C26H24N6O3
Molecular Mass: 468.50716
Monoisotopic Mass: 468.19098866
SMILES and InChIs

SMILES:
c1ccc(c2c1nc(n2Cc1ccc(cc1)c1ccccc1c1nn(nn1)CC)OCC)C(=O)O
Canonical SMILES:
CCOc1nc2c(n1Cc1ccc(cc1)c1ccccc1c1nnn(n1)CC)c(ccc2)C(=O)O
InChI:
InChI=1S/C26H24N6O3/c1-3-32-29-24(28-30-32)20-9-6-5-8-19(20)18-14-12-17(13-15-18)16-31-23-21(25(33)34)10-7-11-22(23)27-26(31)35-4-2/h5-15H,3-4,16H2,1-2H3,(H,33,34)
InChIKey:
OFOKUACFEHSBTR-UHFFFAOYSA-N

Cite this record

CBID:168456 http://www.chembase.cn/molecule-168456.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-ethoxy-1-[(4-{2-[2-(2H5)ethyl-2H-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]-1H-1,3-benzodiazole-7-carboxylic acid
IUPAC Traditional name
2-ethoxy-3-[(4-{2-[2-(2H5)ethyl-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]-1,3-benzodiazole-4-carboxylic acid
Synonyms
2-Ethoxy-1-[[2'-[2-(ethyl-d5)-2H-tetrazol-5-yl][1,1'-biphenyl]-4-yl]methyl]-1H-benzimidazole-7-carboxylic Acid
2H-2-Ethyl-d5 Candesartan
CAS Number
1246820-58-5
PubChem SID
162262588
PubChem CID
71316549

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC E900867 external link Add to cart
PubChem 71316549 external link
Data Source Data ID Price
TRC
E900867 external link Add to cart Please log in.
Data Source Data ID
PubChem 71316549 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9726703  H Acceptors
H Donor LogD (pH = 5.5) 3.3438957 
LogD (pH = 7.4) 2.3567855  Log P 5.6315465 
Molar Refractivity 154.8821 cm3 Polarizability 52.6715 Å3
Polar Surface Area 107.95 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
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
164-166°C expand Show data source
Storage Condition
Refrigerator 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 - E900867 external link
Labelled Candesartan (C175575) impurity.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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