Anastrozole EP Impurity A

CAT: 1299-RM-A011501-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-A011501-01Size:10 mg

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CAS Number

1215780-15-6

Synonyms

2- (3- ((1H-1,2,4-triazol-1-yl) methyl) -5- (1-cyanoethyl) phenyl) -2-methylpropanenitrile

Molecular Formula

C16H17N5

Molecular Weight

279.34

Target Alternative Name

Anastrozole

Product Name Synonym

2- (3- ((1H-1,2,4-triazol-1-yl) methyl) -5- (1-cyanoethyl) phenyl) -2-methylpropanenitrile

Chemical Information

2-[3-(1-cyanoethyl)-5-[(1H-1,2,4-triazol-1-yl)methyl]phenyl]-2-methylpropanenitrile

CAS Number	1215780-15-6
PubChem CID	57149578
IUPAC Name	2-[3-(1-cyanoethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile
Molecular Formula	C16H17N5
Molecular Weight	279.34
XLogP	2.4
Topological Polar Surface Area	78.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Heavy Atom Count	21
Formal Charge	0
Complexity	454

SMILES

CC(C#N)C1=CC(=CC(=C1)CN2C=NC=N2)C(C)(C)C#N

InChI

InChI=1S/C16H17N5/c1-12(7-17)14-4-13(8-21-11-19-10-20-21)5-15(6-14)16(2,3)9-18/h4-6,10-12H,8H2,1-3H3

InChIKey

LXXANTDQIIXQBZ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1215780-15-6

CID: 57149578

Formula: C16H17N5

MW: 279.34

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	279.34
XLogP3	2.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	279.14839556
Monoisotopic Mass	279.14839556
Topological Polar Surface Area	78.3 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	454
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
AR-A02171-01	Anastrozole Impurity A
261507-01	Anastrozole dimer impurity
AR-A02172-01	Anastrozole EP Impurity A
AR-A02170-01	Anastrozole Monoacid Impurity
AR-A06533-01	Anastrozole Impurity 16
AR-A06531-01	Anastrozole Impurity 2
AR-A06535-01	Anastrozole Impurity 15
AR-A06534-01	Anastrozole Impurity 17
AR-A02178-01	Anastrozole EP Impurity G (Anastrozole Isomer)
AR-A06532-01	Anastrozole Impurity 11