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Astemizole-d3

CAT: 0572-TRC-A790032-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-A790032-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1189961-39-4
Hazard Statement
May be harmful if swallowed.
Purity
>95% (HPLC)
Smiles
[2H]C([2H])([2H])Oc1ccc(CCN2CCC(CC2)Nc3nc4ccccc4n3Cc5ccc(F)cc5)cc1
Molecular Formula
C28H28D3FN4O
Molecular Weight
461.59
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Astemizole-d3
CAS Number1189961-39-4
PubChem CID46780485
IUPAC Name1-[(4-fluorophenyl)methyl]-N-[1-[2-[4-(trideuteriomethoxy)phenyl]ethyl]piperidin-4-yl]benzimidazol-2-amine
Molecular FormulaC28H31FN4O
Molecular Weight461.6
XLogP6
Topological Polar Surface Area42.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Heavy Atom Count34
Formal Charge0
Complexity599
SMILES
[2H]C([2H])([2H])OC1=CC=C(C=C1)CCN2CCC(CC2)NC3=NC4=CC=CC=C4N3CC5=CC=C(C=C5)F
InChI
InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)/i1D3
InChIKey
GXDALQBWZGODGZ-FIBGUPNXSA-N
Chemical Structure
2D Structure
2D structure of Astemizole-d3
CAS: 1189961-39-4
CID: 46780485
Formula: C28H31FN4O
MW: 461.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight461.6
XLogP36
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Exact Mass461.26702003
Monoisotopic Mass461.26702003
Topological Polar Surface Area42.3 Ų
Heavy Atom Count34
Formal Charge0
Complexity599
Isotope Atom Count3
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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