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Irbesartan-d4

CAT: 0572-TRC-I751004-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-I751004-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1216883-23-6
Hazard Statement
May damage fertility or the unborn child
Purity
>95% (HPLC)
Smiles
[2H]c1c([2H])c(c([2H])c([2H])c1CN2C(=NC3(CCCC3)C2=O)CCCC)c4ccccc4c5nnn[nH]5
Molecular Formula
C25H24D4N6O
Molecular Weight
432.55
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

2-Butyl-3-((2'-(2H-tetrazol-5-yl)(2,3,5,6-~2~H_4_)(1,1'-biphenyl)-4-yl)methyl)-1,3-diazaspiro(4.4)non-1-en-4-one
CAS Number1216883-23-6
PubChem CID45358998
IUPAC Name2-butyl-3-[[2,3,5,6-tetradeuterio-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
Molecular FormulaC25H28N6O
Molecular Weight432.6
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
[2H]C1=C(C(=C(C(=C1CN2C(=NC3(C2=O)CCCC3)CCCC)[2H])[2H])C4=CC=CC=C4C5=NNN=N5)[2H]
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)/i11D,12D,13D,14D
InChIKey
YOSHYTLCDANDAN-WQKXEYJYSA-N
Chemical Structure
2D Structure
2D structure of 2-Butyl-3-((2'-(2H-tetrazol-5-yl)(2,3,5,6-~2~H_4_)(1,1'-biphenyl)-4-yl)methyl)-1,3-diazaspiro(4.4)non-1-en-4-one
CAS: 1216883-23-6
CID: 45358998
Formula: C25H28N6O
MW: 432.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight432.6
XLogP34.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass432.25756652
Monoisotopic Mass432.25756652
Topological Polar Surface Area87.1 Ų
Heavy Atom Count32
Formal Charge0
Complexity682
Isotope Atom Count4
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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HY-143963S-01Irbesartan impurity 20-d4
AR-I03899-01Irbesartan impurity 23-d4
AR-I03895-01Irbesartan Impurity 14-d4
AR-I03881-01Irbesartan Impurity 17-d4
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