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124750-99-8 molecular structure
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potassium [2-butyl-4-chloro-1-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl](2H4)phenyl}methyl)-1H-imidazol-5-yl]methanol [2-butyl-4-chloro-1-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1H-imidazol-5-yl]methanolate

ChemBase ID: 172400
Molecular Formular: C44H45Cl2KN12O2
Molecular Mass: 883.9116
Monoisotopic Mass: 882.28025578
SMILES and InChIs

SMILES:
c1(c(cccc1)c1ccc(cc1)Cn1c(nc(c1C[O-])Cl)CCCC)c1nn[nH]n1.C(c1ccc(cc1)c1ccccc1c1n[nH]nn1)n1c(nc(c1CO)Cl)CCCC.[K+]
Canonical SMILES:
CCCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)CO)Cl.CCCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)C[O-])Cl.[K+]
InChI:
InChI=1S/C22H23ClN6O.C22H22ClN6O.K/c2*1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22;/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28);4-7,9-12H,2-3,8,13-14H2,1H3,(H,25,26,27,28);/q;-1;+1
InChIKey:
QQRADPNTNZGLFI-UHFFFAOYSA-N

Cite this record

CBID:172400 http://www.chembase.cn/molecule-172400.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
potassium [2-butyl-4-chloro-1-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl](2H4)phenyl}methyl)-1H-imidazol-5-yl]methanol [2-butyl-4-chloro-1-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1H-imidazol-5-yl]methanolate
IUPAC Traditional name
potassium [2-butyl-5-chloro-3-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl](2H4)phenyl}methyl)imidazol-4-yl]methanol [2-butyl-5-chloro-3-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)imidazol-4-yl]methanolate
Synonyms
2-Butyl-4-chloro-1-[[2’-(1H-tetrazol-5yl)[1,1’-biphenyl]-4-yl]methyl]-1H-imidazole-5-methanol Potassium Salt
Cozaar
MK-954
DuP753
Losartan Potassium Salt
CAS Number
124750-99-8
PubChem SID
164228310
PubChem CID
46782080

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC L470500 external link Add to cart
PubChem 46782080 external link
Data Source Data ID Price
TRC
L470500 external link Add to cart Please log in.
Data Source Data ID
PubChem 46782080 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.399772  H Acceptors
H Donor LogD (pH = 5.5) 5.0622497 
LogD (pH = 7.4) 4.7956624  Log P 5.084907 
Molar Refractivity 131.8496 cm3 Polarizability 46.480923 Å3
Polar Surface Area 92.51 Å2 Rotatable Bonds 16 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Water expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
263-265°C 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 - L470500 external link
A nonpeptide angiotensin II AT1-receptor antagonist. Antihypertensive.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Chiu, T.A., et al.: J. Pharmacol. Exp. Ther., 252, 711 (1990)
  • • McIntyre, M., et al.: Pharmacol. Ther., 74, 181 (1990)
  • • Pitt, B., et al.: Lancet, 355, 1582 (2000)
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PATENTS

PATENTS

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INTERNET

INTERNET

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