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1346604-70-3 molecular structure
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2-ethoxy-1-({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl](2H4)phenyl}methyl)-1H-1,3-benzodiazole-7-carboxylic acid

ChemBase ID: 163592
Molecular Formular: C24H20N6O3
Molecular Mass: 440.454
Monoisotopic Mass: 440.15968853
SMILES and InChIs

SMILES:
c1ccc(c2c1nc(n2Cc1ccc(cc1)c1ccccc1c1[nH]nnn1)OCC)C(=O)O
Canonical SMILES:
CCOc1nc2c(n1Cc1ccc(cc1)c1ccccc1c1nnn[nH]1)c(ccc2)C(=O)O
InChI:
InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)
InChIKey:
HTQMVQVXFRQIKW-UHFFFAOYSA-N

Cite this record

CBID:163592 http://www.chembase.cn/molecule-163592.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-ethoxy-1-({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl](2H4)phenyl}methyl)-1H-1,3-benzodiazole-7-carboxylic acid
IUPAC Traditional name
2-ethoxy-3-({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl](2H4)phenyl}methyl)-1,3-benzodiazole-4-carboxylic acid
Synonyms
2-Ethoxy-1-[[2'-(1H-tetrazol-5-yl)[1-(phenyl-d4)-1’-phenyl]-4-yl]methyl]-1H-benzimidazole-7-carboxylic Acid
CV-11974-d4
Candesartan M1-d4
3-[[2'-(1H-Tetrazol-5-yl)[1-(phenyl-d4)-1’-phenyl]-4-yl]methyl]-2-ethoxy-3H-benzimidazole-4-carboxylic Acid
Candesartan-d4
CAS Number
1346604-70-3
PubChem SID
162257727
PubChem CID
49849588

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C175578 external link Add to cart
PubChem 49849588 external link
Data Source Data ID Price
TRC
C175578 external link Add to cart Please log in.
Data Source Data ID
PubChem 49849588 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9523642  H Acceptors
H Donor LogD (pH = 5.5) 1.0018892 
LogD (pH = 7.4) -0.40843076  Log P 4.4107194 
Molar Refractivity 134.9175 cm3 Polarizability 49.003094 Å3
Polar Surface Area 118.81 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
White to Off-White Solid expand Show data source
Melting Point
196-199°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 - C175578 external link
Labelled Candesartan, an angiotensin II type-1 receptor antagonist. Used in treatment of congestive heart failure. Antihypertensive.

REFERENCES

REFERENCES

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  • • Shibouta, Y., et al.: J. Pharmacol. Exp. Ther., 266, 114 (1993)
  • • Ogihara, T., et al.: Clin. Ther., 16, 74 (1993)
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PATENTS

PATENTS

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INTERNET

INTERNET

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