CAS RN: 1216898-82-6
Anastrozole Dimer Impurity
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260211 | 1mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1216898-82-6
- Purity/Analytical Methods: >99.0%
1216898-82-6 / 2,3-bis[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile
Basic Information
CAS
1216898-82-6
Multi CAS
No
Molecular Formula
C30H31N9
Molecular Weight
517.600000
Exact Mass
517.270242
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
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
22
Fraction Csp3
0.37
Rotatable bonds
9
H-bond acceptors
9
Molar refractivity
145.08
TPSA
132.79
LogP / Solubility
WLOGP
4.59
MLOGP
4.08
XLogP3
4.5
Consensus LogP
4.39
Log S (ESOL)
-5.77
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.12
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.92
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5
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