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1030936-74-3 molecular structure
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{2-[(4,4,4-2H3)butyl]-4-chloro-1-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1H-imidazol-5-yl}methanol

ChemBase ID: 172401
Molecular Formular: C22H23ClN6O
Molecular Mass: 422.91062
Monoisotopic Mass: 422.16218707
SMILES and InChIs

SMILES:
c1(c(cccc1)c1ccc(cc1)Cn1c(nc(c1CO)Cl)CCCC)c1nn[nH]n1
Canonical SMILES:
CCCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)CO)Cl
InChI:
InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(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)
InChIKey:
PSIFNNKUMBGKDQ-UHFFFAOYSA-N

Cite this record

CBID:172401 http://www.chembase.cn/molecule-172401.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{2-[(4,4,4-2H3)butyl]-4-chloro-1-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1H-imidazol-5-yl}methanol
IUPAC Traditional name
{2-[(4,4,4-2H3)butyl]-5-chloro-3-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)imidazol-4-yl}methanol
Synonyms
2-(Butyl-d3)-4-chloro-1-[[2’-(1H-tetrazol-5yl)[1,1’-biphenyl]-4-yl]methyl]-1H-imidazole-5-methanol
Cozaar-d3
MK-954-d3
DuP753
Losartan-d3
CAS Number
1030936-74-3
PubChem SID
164228311
PubChem CID
45039667

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC L470502 external link Add to cart
PubChem 45039667 external link
Data Source Data ID Price
TRC
L470502 external link Add to cart Please log in.
Data Source Data ID
PubChem 45039667 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 46.464104 Å3
Polar Surface Area 92.51 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Off-White to Light Brown Solid expand Show data source
Melting Point
109-118°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 - L470502 external link
A labelled version of Losartan, a nonpeptide angiotensin II AT1-receptor antagonist. Antihypertensive.

REFERENCES

REFERENCES

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  • • 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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