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Irbesartan

CAT: 0572-TRC-I751000-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-I751000-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
138402-11-6
Synonyms
Irbesartan; 2-Butyl-3-[[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
Hazard Statement
May damage fertility or the unborn child
Purity
>95% (HPLC)
Smiles
CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5nnn[nH]5
Molecular Formula
C25 H28 N6 O
Molecular Weight
428.53
InChI
InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
Additionnal Information
IUPAC name: 2-butyl-3-[[4-[2-(1H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Irbesartan

Irbesartan is a biphenylyltetrazole that is an angiotensin II receptor antagonist used mainly for the treatment of hypertension. It has a role as an antihypertensive agent, a xenobiotic, an angiotensin receptor antagonist and an environmental contaminant. It is an azaspiro compound and a biphenylyltetrazole.

CAS Number138402-11-6
PubChem CID3749
IUPAC Name2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
Molecular FormulaC25H28N6O
Molecular Weight428.5
XLogP4.1
Topological Polar Surface Area87.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count32
Formal Charge0
Complexity682
SMILES
CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5
InChI
InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
InChIKey
YOSHYTLCDANDAN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Irbesartan
CAS: 138402-11-6
CID: 3749
Formula: C25H28N6O
MW: 428.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight428.5
XLogP34.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass428.23245954
Monoisotopic Mass428.23245954
Topological Polar Surface Area87.1 Ų
Heavy Atom Count32
Formal Charge0
Complexity682
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
A5970-5Irbesartan

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