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Anastrozole-d12

CAT: 0572-TRC-A637427-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-A637427-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
120512-32-5
Synonyms
α1,α1,α3,α3-(Tetramethyl-d12)-5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-benzenediacetonitrile; 2-[3-(2-Cyano-2-propyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2 -methylpropiononitrile-d12; Anastrazole-d12; Anastrol-d12; Arimidex-d12; ICI-D 1033-d12; ZD 1033-d12;
Hazard Statement
Harmful if swallowed.
Purity
>95% (HPLC)
Smiles
[2H]C([2H])([2H])C(C#N)(C([2H])([2H])[2H])C1=CC(C(C#N)(C([2H])([2H])[2H])C([2H])([2H])[2H])=CC(CN2C=NC=N2)=C1
Molecular Formula
C17H7D12N5
Molecular Weight
305.44
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Anastrozole-d12
CAS Number120512-32-5
PubChem CID44256128
IUPAC Name2-[3-(2-cyano-1,1,1,3,3,3-hexadeuteriopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-3,3,3-trideuterio-2-(trideuteriomethyl)propanenitrile
Molecular FormulaC17H19N5
Molecular Weight305.44
XLogP2.1
Topological Polar Surface Area78.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count22
Formal Charge0
Complexity456
SMILES
[2H]C([2H])([2H])C(C#N)(C1=CC(=CC(=C1)CN2C=NC=N2)C(C#N)(C([2H])([2H])[2H])C([2H])([2H])[2H])C([2H])([2H])[2H]
InChI
InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3/i1D3,2D3,3D3,4D3
InChIKey
YBBLVLTVTVSKRW-MGKWXGLJSA-N
Chemical Structure
2D Structure
2D structure of Anastrozole-d12
CAS: 120512-32-5
CID: 44256128
Formula: C17H19N5
MW: 305.44
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight305.44
XLogP32.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass305.23936658
Monoisotopic Mass305.23936658
Topological Polar Surface Area78.3 Ų
Heavy Atom Count22
Formal Charge0
Complexity456
Isotope Atom Count12
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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