CAS RN: 947162-14-3
4-(4-bromo-3-((methoxymethoxy)methyl)phenoxy)benzonitrile
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.20250807 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS947162-14-3
- Purity/Analytical Methods: >99.0%
947162-14-3 / 4-[4-bromo-3-(methoxymethoxymethyl)phenoxy]benzonitrile
Basic Information
CAS
947162-14-3
Multi CAS
No
Molecular Formula
BC16H14O3Rn
Molecular Weight
348.190000
Exact Mass
347.015710
InChI
InChI=1S/C16H14BrNO3/c1-19-11-20-10-13-8-15(6-7-16(13)17)21-14-4-2-12(9-18)3-5-14/h2-8H,10-11H2,1H3
InChIKey
QAAOKUXSTGHCIQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
82.04
TPSA
51.48
LogP / Solubility
WLOGP
4.23
MLOGP
3.74
XLogP3
3.5
Consensus LogP
3.82
Log S (ESOL)
-4.69
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.47
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.16
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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