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147403-03-0 molecular structure
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(5-methyl-2-oxo-2H-1,3-dioxol-4-yl)methyl 2-ethoxy-1-({4-[2-(5-oxo-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenyl}methyl)-1H-1,3-benzodiazole-7-carboxylate

ChemBase ID: 130440
Molecular Formular: C30H24N4O8
Molecular Mass: 568.53356
Monoisotopic Mass: 568.15941375
SMILES and InChIs

SMILES:
O=c1oc(c(o1)C)COC(=O)c1cccc2nc(OCC)n(c12)Cc1ccc(c2ccccc2c2nc(=O)o[nH]2)cc1
Canonical SMILES:
CCOc1nc2c(n1Cc1ccc(cc1)c1ccccc1c1[nH]oc(=O)n1)c(ccc2)C(=O)OCc1oc(=O)oc1C
InChI:
InChI=1S/C30H24N4O8/c1-3-38-28-31-23-10-6-9-22(27(35)39-16-24-17(2)40-30(37)41-24)25(23)34(28)15-18-11-13-19(14-12-18)20-7-4-5-8-21(20)26-32-29(36)42-33-26/h4-14H,3,15-16H2,1-2H3,(H,32,33,36)
InChIKey:
QJFSABGVXDWMIW-UHFFFAOYSA-N

Cite this record

CBID:130440 http://www.chembase.cn/molecule-130440.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5-methyl-2-oxo-2H-1,3-dioxol-4-yl)methyl 2-ethoxy-1-({4-[2-(5-oxo-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenyl}methyl)-1H-1,3-benzodiazole-7-carboxylate
IUPAC Traditional name
azilsartan
Brand Name
Edarbi
Synonyms
Azilsartan Medoxomil (TAK-491)
Azilsartan
CAS Number
147403-03-0
863031-21-4
PubChem SID
162224719
PubChem CID
9825285
11238823
CHEBI ID
68845
ATC CODE
C09CA09
Chemspider ID
9413866
Unique Ingredient Identifier
F9NUX55P23
Wikipedia Title
Azilsartan
Medline Plus
a611028

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Selleck Chemicals
S3057 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.665788  H Acceptors
H Donor LogD (pH = 5.5) 5.6781864 
LogD (pH = 7.4) 5.063091  Log P 5.704395 
Molar Refractivity 159.9332 cm3 Polarizability 59.17194 Å3
Polar Surface Area 139.57 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Target
RAAS expand Show data source
Admin Routes
Oral expand Show data source
Legal Status
Rx-only (US) expand Show data source
Pregnancy Category
C (1st trimester)
D (2nd/3rd trimester) (US)
expand Show data source
US Licence
Azilsartan expand Show data source
Salt Data
Free Base expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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