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1246815-58-6 molecular structure
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methyl 2-methoxy-1-[(4-{2-[1-(triphenylmethyl)-1H-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]-1H-1,3-benzodiazole-7-carboxylate

ChemBase ID: 179307
Molecular Formular: C43H34N6O3
Molecular Mass: 682.76846
Monoisotopic Mass: 682.26923898
SMILES and InChIs

SMILES:
c1ccc(c2c1nc(n2Cc1ccc(cc1)c1ccccc1c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1)OC)C(=O)OC
Canonical SMILES:
COC(=O)c1cccc2c1n(Cc1ccc(cc1)c1ccccc1c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1)c(n2)OC
InChI:
InChI=1S/C43H34N6O3/c1-51-41(50)37-23-14-24-38-39(37)48(42(44-38)52-2)29-30-25-27-31(28-26-30)35-21-12-13-22-36(35)40-45-46-47-49(40)43(32-15-6-3-7-16-32,33-17-8-4-9-18-33)34-19-10-5-11-20-34/h3-28H,29H2,1-2H3
InChIKey:
QVQRQCGQBZJDTG-UHFFFAOYSA-N

Cite this record

CBID:179307 http://www.chembase.cn/molecule-179307.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-methoxy-1-[(4-{2-[1-(triphenylmethyl)-1H-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]-1H-1,3-benzodiazole-7-carboxylate
IUPAC Traditional name
methyl 2-methoxy-3-[(4-{2-[1-(triphenylmethyl)-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]-1,3-benzodiazole-4-carboxylate
Synonyms
2-Methoxy-1-[[2'-(N-trityl-2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1H-benzimidazole-7-carboxylic Acid Methyl Ester
N-Trityl Candesartan Methyl Ester Methoxy Analogue
CAS Number
1246815-58-6
PubChem SID
164235217
PubChem CID
71752862

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T887200 external link Add to cart
PubChem 71752862 external link
Data Source Data ID Price
TRC
T887200 external link Add to cart Please log in.
Data Source Data ID
PubChem 71752862 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 9.946046  LogD (pH = 7.4) 9.946124 
Log P 9.946126  Molar Refractivity 225.2042 cm3
Polarizability 79.86817 Å3 Polar Surface Area 96.95 Å2
Rotatable Bonds 11  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
Ethyl Acetate expand Show data source
Apperance
Yellow Solid 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 - T887200 external link
Precursor to Candesartan Cilexetil Methoxy Analogues

REFERENCES

REFERENCES

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PATENTS

PATENTS

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