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1246820-94-9 molecular structure
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2-methoxy-1-[(4-{2-[1-(triphenylmethyl)-1H-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]-1H-1,3-benzodiazole-7-carboxylic acid

ChemBase ID: 179306
Molecular Formular: C42H32N6O3
Molecular Mass: 668.74188
Monoisotopic Mass: 668.25358891
SMILES and InChIs

SMILES:
c1ccc(c2c1nc(n2Cc1ccc(cc1)c1ccccc1c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1)OC)C(=O)O
Canonical SMILES:
COc1nc2c(n1Cc1ccc(cc1)c1ccccc1c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1)c(ccc2)C(=O)O
InChI:
InChI=1S/C42H32N6O3/c1-51-41-43-37-23-13-22-36(40(49)50)38(37)47(41)28-29-24-26-30(27-25-29)34-20-11-12-21-35(34)39-44-45-46-48(39)42(31-14-5-2-6-15-31,32-16-7-3-8-17-32)33-18-9-4-10-19-33/h2-27H,28H2,1H3,(H,49,50)
InChIKey:
ZNEXASATSUWRGN-UHFFFAOYSA-N

Cite this record

CBID:179306 http://www.chembase.cn/molecule-179306.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methoxy-1-[(4-{2-[1-(triphenylmethyl)-1H-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]-1H-1,3-benzodiazole-7-carboxylic acid
IUPAC Traditional name
2-methoxy-3-[(4-{2-[1-(triphenylmethyl)-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]-1,3-benzodiazole-4-carboxylic acid
Synonyms
2-Methoxy-1-[[2'-(N-trityl-2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1H-benzimidazole-7-carboxylic Acid
N-Trityl Candesartan Methoxy Analogue
CAS Number
1246820-94-9
PubChem SID
164235216
PubChem CID
71752861

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T887195 external link Add to cart
PubChem 71752861 external link
Data Source Data ID Price
TRC
T887195 external link Add to cart Please log in.
Data Source Data ID
PubChem 71752861 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9762256  H Acceptors
H Donor LogD (pH = 5.5) 7.0543675 
LogD (pH = 7.4) 6.1156797  Log P 9.32802 
Molar Refractivity 220.4351 cm3 Polarizability 77.75764 Å3
Polar Surface Area 107.95 Å2 Rotatable Bonds 10 
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
Methanol expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - T887195 external link
Precursor to Candesartan Cilexetil Methoxy Analogues

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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