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Anastrozole EP Impurity B

CAT: 1299-RM-A011502-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-A011502-01Size:10 mg
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CAS Number
1216898-82-6
Synonyms
(2RS) -2,3-bis[3- (1-cyano-1-methylethyl) -5- (1H-1,2,4triazol-1-ylmethyl) phenyl]-2-methylpropanenitrile
Molecular Formula
C30H31N9
Molecular Weight
517.63
Target Alternative Name
Anastrozole
Product Name Synonym
(2RS) -2,3-bis[3- (1-cyano-1-methylethyl) -5- (1H-1,2,4triazol-1-ylmethyl) phenyl]-2-methylpropanenitrile

Chemical Information

Anastrozole Dimer Impurity
CAS Number1216898-82-6
PubChem CID57369231
IUPAC Name2,3-bis[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile
Molecular FormulaC30H31N9
Molecular Weight517.6
XLogP4.5
Topological Polar Surface Area133
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Heavy Atom Count39
Formal Charge0
Complexity996
SMILES
CC(C)(C#N)C1=CC(=CC(=C1)CN2C=NC=N2)CC(C)(C#N)C3=CC(=CC(=C3)C(C)(C)C#N)CN4C=NC=N4
InChI
InChI=1S/C30H31N9/c1-28(2,15-31)25-7-22(6-23(8-25)13-38-20-34-18-36-38)12-30(5,17-33)27-10-24(14-39-21-35-19-37-39)9-26(11-27)29(3,4)16-32/h6-11,18-21H,12-14H2,1-5H3
InChIKey
XOBTYKNGXUMRQU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Anastrozole Dimer Impurity
CAS: 1216898-82-6
CID: 57369231
Formula: C30H31N9
MW: 517.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight517.6
XLogP34.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Exact Mass517.27024203
Monoisotopic Mass517.27024203
Topological Polar Surface Area133 Ų
Heavy Atom Count39
Formal Charge0
Complexity996
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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